(3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

C38H62N6O6 — CID 143360148

About (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide

(3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (PubChem CID 143360148) has the molecular formula C38H62N6O6 and a molecular weight of 698.95 g/mol. Its IUPAC name is (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
• PubChem CID: 143360148
• Molecular Formula: C38H62N6O6
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.47
• IUPAC Name: (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide
• SMILES: CC1(C)CCN(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H]3[C@H](CCC34CC4)[C@H]2C(=O)NCC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)C1
• InChI: InChI=1S/C38H62N6O6/c1-35(2,3)26(21-43-16-15-37(7,8)18-27(43)45)41-34(50)42-30(36(4,5)6)33(49)44-20-25-24(11-12-38(25)13-14-38)28(44)32(48)40-19-23(17-22-9-10-22)29(46)31(39)47/h22-26,28,30H,9-21H2,1-8H3,(H2,39,47)(H,40,48)(H2,41,42,50)/t23?,24-,25-,26+,28-,30+/m0/s1
• InChIKey: BPFLIGZDBDEYMS-JSORJTTCSA-N
• XLogP: 3.37
• TPSA: 171.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The IUPAC name of (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide (CID 143360148) is (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is CC1(C)CCN(C[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H]3[C@H](CCC34CC4)[C@H]2C(=O)NCC(CC2CC2)C(=O)C(N)=O)C(C)(C)C)C(C)(C)C)C(=O)C1.

What is the InChIKey of (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

The InChIKey is BPFLIGZDBDEYMS-JSORJTTCSA-N. The full InChI is InChI=1S/C38H62N6O6/c1-35(2,3)26(21-43-16-15-37(7,8)18-27(43)45)41-34(50)42-30(36(4,5)6)33(49)44-20-25-24(11-12-38(25)13-14-38)28(44)32(48)40-19-23(17-22-9-10-22)29(46)31(39)47/h22-26,28,30H,9-21H2,1-8H3,(H2,39,47)(H,40,48)(H2,41,42,50)/t23?,24-,25-,26+,28-,30+/m0/s1.

What are the key properties of (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide?

(3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide has a molecular weight of 698.95 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aS)-N-[4-amino-2-(cyclopropylmethyl)-3,4-dioxobutyl]-2-[(2S)-2-[[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]spiro[1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-6,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 143360148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).