QH0

(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate

Created: 2022-10-31
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count3
Bond Count65
Aromatic Bond Count6
2D diagram of QH0
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Chemical Component Summary

Name(phenylmethyl) N-[(2S)-4-methyl-1-[[(2S)-4-nitro-1-[(3R)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
Systematic Name (OpenEye OEToolkits)(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-4-nitro-1-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate
FormulaC22 H32 N4 O6
Molecular Weight448.513
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC[N+]([O-])=O)C[CH]2CCNC2=O
SMILESOpenEye OEToolkits3.1.0.0CC(C)CC(C(=O)NC(CC[N+](=O)[O-])CC1CCNC1=O)NC(=O)OCc2ccccc2
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC[N+]([O-])=O)C[C@H]2CCNC2=O
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC(C)C[C@@H](C(=O)N[C@H](CC[N+](=O)[O-])C[C@H]1CCNC1=O)NC(=O)OCc2ccccc2
InChIInChI1.06 InChI=1S/C22H32N4O6/c1-15(2)12-19(25-22(29)32-14-16-6-4-3-5-7-16)21(28)24-18(9-11-26(30)31)13-17-8-10-23-20(17)27/h3-7,15,17-19H,8-14H2,1-2H3,(H,23,27)(H,24,28)(H,25,29)/t17-,18-,19+/m1/s1
InChIKeyInChI1.06 AHDULYSHSMKYBB-QRVBRYPASA-N

Related Resource References

Resource NameReference
PubChem 169452773