URR

N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide

Created:	2022-08-23
Last modified:	2024-09-27

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2 entries where URR is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	4
Bond Count	76
Aromatic Bond Count	6

2D diagram of URR

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Chemical Component Summary
Name	N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
Systematic Name (OpenEye OEToolkits)	(1~{S},2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-(phenylsulfinyl)propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
Formula	C₂₄ H₃₇ N₃ O₉ S₂
Molecular Weight	575.695
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)CC(NC(=O)OCC(C)(C)S(=O)c1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)OCC(C)(C)[S](=O)c1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCC(C)(C)S(=O)c2ccccc2
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](NC(=O)OCC(C)(C)[S](=O)c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCC(C)(C)S(=O)c2ccccc2
InChI	InChI	1.06	InChI=1S/C24H37N3O9S2/c1-15(2)12-18(27-23(31)36-14-24(3,4)37(32)17-8-6-5-7-9-17)21(29)26-19(22(30)38(33,34)35)13-16-10-11-25-20(16)28/h5-9,15-16,18-19,22,30H,10-14H2,1-4H3,(H,25,28)(H,26,29)(H,27,31)(H,33,34,35)/t16-,18-,19-,22-,37?/m0/s1
InChIKey	InChI	1.06	SNFBJKJTJOFDKW-JGGWQLOYSA-N

Related Resource References

Resource Name	Reference
PubChem	164889303

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