800

N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

Created:	2021-08-24
Last modified:	2024-09-27

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1 entries where 800 is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	76
Chiral Atom Count	4
Bond Count	78
Aromatic Bond Count	10

2D diagram of 800

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Chemical Component Summary
Name	N-(1H-indole-2-carbonyl)-L-valyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Systematic Name (OpenEye OEToolkits)	~{N}-[(2~{S})-3-methyl-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]-1~{H}-indole-2-carboxamide
Formula	C₂₇ H₃₉ N₅ O₅
Molecular Weight	513.629
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)C(NC(=O)c1cc2ccccc2[NH]1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)CO
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)[CH](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[CH](CO)C[CH]3CCNC3=O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)C)NC(=O)c2cc3ccccc3[nH]2
Canonical SMILES	CACTVS	3.385	CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1[nH]c2ccccc2c1)C(C)C)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)[C@H](C(C)C)NC(=O)c2cc3ccccc3[nH]2
InChI	InChI	1.03	InChI=1S/C27H39N5O5/c1-15(2)11-21(25(35)29-19(14-33)12-18-9-10-28-24(18)34)31-27(37)23(16(3)4)32-26(36)22-13-17-7-5-6-8-20(17)30-22/h5-8,13,15-16,18-19,21,23,30,33H,9-12,14H2,1-4H3,(H,28,34)(H,29,35)(H,31,37)(H,32,36)/t18-,19-,21-,23-/m0/s1
InChIKey	InChI	1.03	XLMZOOXPIUOPPM-YDWJEQILSA-N

Related Resource References

Resource Name	Reference
PubChem	164575873

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