(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C33H52F2N6O7S — CID 70319342

IUPAC(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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(C)(=O)=O)C12C(C)C1C2C)C(C)(C)C
InChIInChI=1S/C33H52F2N6O7S/c1-9-13-36-29(44)26(42)21(14-23(34)35)37-28(43)25-20-12-10-11-19(20)15-41(25)30(45)27(32(4,5)6)39-31(46)38-22(16-40(7)49(8,47)48)33-17(2)24(33)18(33)3/h9,17-25,27H,1,10-16H2,2-8H3,(H,36,44)(H,37,43)(H2,38,39,46)/t17?,18?,19-,20-,21-,22+,24?,25-,27+,33?/m0/s1
InChIKeyKPRHTXYNAOXDDO-WMPWGQFDSA-N
MW714.88 g/mol
LogP1.50
Rot. Bonds15

About (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 70319342) has the molecular formula C33H52F2N6O7S and a molecular weight of 714.88 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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID70319342
Molecular FormulaC33H52F2N6O7S
Molecular Weight714.88 g/mol
Exact Mass714.36
IUPAC Name(3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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(C)(=O)=O)C12C(C)C1C2C)C(C)(C)C
InChIInChI=1S/C33H52F2N6O7S/c1-9-13-36-29(44)26(42)21(14-23(34)35)37-28(43)25-20-12-10-11-19(20)15-41(25)30(45)27(32(4,5)6)39-31(46)38-22(16-40(7)49(8,47)48)33-17(2)24(33)18(33)3/h9,17-25,27H,1,10-16H2,2-8H3,(H,36,44)(H,37,43)(H2,38,39,46)/t17?,18?,19-,20-,21-,22+,24?,25-,27+,33?/m0/s1
InChIKeyKPRHTXYNAOXDDO-WMPWGQFDSA-N
XLogP1.50
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.88
LogP ≤ 51.50
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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 70319342) is (3S,3aS,6aR)-N-[(3S)-5,5-difluoro-1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]-2-[(2S)-2-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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(C)(=O)=O)C12C(C)C1C2C)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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is KPRHTXYNAOXDDO-WMPWGQFDSA-N. The full InChI is InChI=1S/C33H52F2N6O7S/c1-9-13-36-29(44)26(42)21(14-23(34)35)37-28(43)25-20-12-10-11-19(20)15-41(25)30(45)27(32(4,5)6)39-31(46)38-22(16-40(7)49(8,47)48)33-17(2)24(33)18(33)3/h9,17-25,27H,1,10-16H2,2-8H3,(H,36,44)(H,37,43)(H2,38,39,46)/t17?,18?,19-,20-,21-,22+,24?,25-,27+,33?/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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 714.88 g/mol, XLogP of 1.50, 15 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-[[(1S)-1-(2,4-dimethyl-1-bicyclo[1.1.0]butanyl)-2-[methyl(methylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 70319342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).