(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H46N6O6S — CID 11262145

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11262145) has the molecular formula C31H46N6O6S and a molecular weight of 630.81 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11262145
• Molecular Formula: C31H46N6O6S
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.32
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: Cc1cnc(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)C(C)C)s1
• InChI: InChI=1S/C31H46N6O6S/c1-14(2)20(23(39)27-33-12-15(3)44-27)35-29(43)36-24(30(4,5)6)28(42)37-13-17-19(31(17,7)8)21(37)26(41)34-18(11-16-9-10-16)22(38)25(32)40/h12,14,16-21,24H,9-11,13H2,1-8H3,(H2,32,40)(H,34,41)(H2,35,36,43)/t17-,18?,19-,20-,21-,24+/m0/s1
• InChIKey: HIWDDULXTXNJFI-CWOXWSNPSA-N
• XLogP: 2.20
• TPSA: 180.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11262145) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is Cc1cnc(C(=O)[C@@H](NC(=O)N[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)C(C)C)s1.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is HIWDDULXTXNJFI-CWOXWSNPSA-N. The full InChI is InChI=1S/C31H46N6O6S/c1-14(2)20(23(39)27-33-12-15(3)44-27)35-29(43)36-24(30(4,5)6)28(42)37-13-17-19(31(17,7)8)21(37)26(41)34-18(11-16-9-10-16)22(38)25(32)40/h12,14,16-21,24H,9-11,13H2,1-8H3,(H2,32,40)(H,34,41)(H2,35,36,43)/t17-,18?,19-,20-,21-,24+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 630.81 g/mol, XLogP of 2.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-1-(5-methyl-1,3-thiazol-2-yl)-1-oxobutan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11262145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).