(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C33H56F2N6O7S — CID 70320922

IUPAC(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)CC)C(C)(C)CC)C(C)(C)C
InChIInChI=1S/C33H56F2N6O7S/c1-10-16-36-29(44)26(42)22(17-24(34)35)37-28(43)25-21-15-13-14-20(21)18-41(25)30(45)27(32(4,5)6)39-31(46)38-23(33(7,8)11-2)19-40(9)49(47,48)12-3/h10,20-25,27H,1,11-19H2,2-9H3,(H,36,44)(H,37,43)(H2,38,39,46)/t20-,21-,22-,23+,25-,27+/m0/s1
InChIKeyRZJWRNQDYCYJGB-XECAQYEZSA-N
MW718.91 g/mol
LogP2.42
Rot. Bonds17

About (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70320922) has the molecular formula C33H56F2N6O7S and a molecular weight of 718.91 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID70320922
Molecular FormulaC33H56F2N6O7S
Molecular Weight718.91 g/mol
Exact Mass718.39
IUPAC Name(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESC=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)CC)C(C)(C)CC)C(C)(C)C
InChIInChI=1S/C33H56F2N6O7S/c1-10-16-36-29(44)26(42)22(17-24(34)35)37-28(43)25-21-15-13-14-20(21)18-41(25)30(45)27(32(4,5)6)39-31(46)38-23(33(7,8)11-2)19-40(9)49(47,48)12-3/h10,20-25,27H,1,11-19H2,2-9H3,(H,36,44)(H,37,43)(H2,38,39,46)/t20-,21-,22-,23+,25-,27+/m0/s1
InChIKeyRZJWRNQDYCYJGB-XECAQYEZSA-N
XLogP2.42
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.91
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 70320922) is (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is C=CCNC(=O)C(=O)[C@H](CC(F)F)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)CC)C(C)(C)CC)C(C)(C)C.
What is the InChIKey of (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is RZJWRNQDYCYJGB-XECAQYEZSA-N. The full InChI is InChI=1S/C33H56F2N6O7S/c1-10-16-36-29(44)26(42)22(17-24(34)35)37-28(43)25-21-15-13-14-20(21)18-41(25)30(45)27(32(4,5)6)39-31(46)38-23(33(7,8)11-2)19-40(9)49(47,48)12-3/h10,20-25,27H,1,11-19H2,2-9H3,(H,36,44)(H,37,43)(H2,38,39,46)/t20-,21-,22-,23+,25-,27+/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 718.91 g/mol, XLogP of 2.42, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(2S)-1-[ethylsulfonyl(methyl)amino]-3,3-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 70320922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).