(3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C38H58N6O7S — CID 58771828

IUPAC(3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](CN1CC2=C(C=CC2)S1(=O)=O)C(C)(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C38H58N6O7S/c1-37(2,3)29(21-43-19-24-13-9-15-28(24)52(43,50)51)41-36(49)42-32(38(4,5)6)35(48)44-20-23-12-8-14-26(23)30(44)33(46)40-27(18-22-10-7-11-22)31(45)34(47)39-25-16-17-25/h9,15,22-23,25-27,29-30,32H,7-8,10-14,16-21H2,1-6H3,(H,39,47)(H,40,46)(H2,41,42,49)/t23-,26-,27?,29+,30-,32+/m0/s1
InChIKeyGYCPIZGKFURZHH-LIUKWWPTSA-N
MW742.98 g/mol
LogP3.12
Rot. Bonds12

About (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 58771828) has the molecular formula C38H58N6O7S and a molecular weight of 742.98 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-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-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
PubChem CID58771828
Molecular FormulaC38H58N6O7S
Molecular Weight742.98 g/mol
Exact Mass742.41
IUPAC Name(3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)N[C@H](CN1CC2=C(C=CC2)S1(=O)=O)C(C)(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NC1CC1
InChIInChI=1S/C38H58N6O7S/c1-37(2,3)29(21-43-19-24-13-9-15-28(24)52(43,50)51)41-36(49)42-32(38(4,5)6)35(48)44-20-23-12-8-14-26(23)30(44)33(46)40-27(18-22-10-7-11-22)31(45)34(47)39-25-16-17-25/h9,15,22-23,25-27,29-30,32H,7-8,10-14,16-21H2,1-6H3,(H,39,47)(H,40,46)(H2,41,42,49)/t23-,26-,27?,29+,30-,32+/m0/s1
InChIKeyGYCPIZGKFURZHH-LIUKWWPTSA-N
XLogP3.12
TPSA174.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.98
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-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-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-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-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 58771828) is (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-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-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-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-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is CC(C)(C)[C@H](NC(=O)N[C@H](CN1CC2=C(C=CC2)S1(=O)=O)C(C)(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)NC(CC1CCC1)C(=O)C(=O)NC1CC1.
What is the InChIKey of (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is GYCPIZGKFURZHH-LIUKWWPTSA-N. The full InChI is InChI=1S/C38H58N6O7S/c1-37(2,3)29(21-43-19-24-13-9-15-28(24)52(43,50)51)41-36(49)42-32(38(4,5)6)35(48)44-20-23-12-8-14-26(23)30(44)33(46)40-27(18-22-10-7-11-22)31(45)34(47)39-25-16-17-25/h9,15,22-23,25-27,29-30,32H,7-8,10-14,16-21H2,1-6H3,(H,39,47)(H,40,46)(H2,41,42,49)/t23-,26-,27?,29+,30-,32+/m0/s1.
What are the key properties of (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?
(3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 742.98 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-N-[1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-2-[(2S)-2-[[(2S)-1-(1,1-dioxo-3,4-dihydrocyclopenta[d][1,2]thiazol-2-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 58771828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).