(1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

C31H48N6O5S — CID 143351312

About (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide

(1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 143351312) has the molecular formula C31H48N6O5S and a molecular weight of 616.83 g/mol. Its IUPAC name is (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 143351312
• Molecular Formula: C31H48N6O5S
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.34
• IUPAC Name: (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: CC(C)[C@@H](Cc1nccs1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CC2(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C
• InChI: InChI=1S/C31H48N6O5S/c1-16(2)20(13-22-33-10-11-43-22)35-29(42)36-25(30(3,4)5)28(41)37-15-19-18(14-31(19,6)7)23(37)27(40)34-21(12-17-8-9-17)24(38)26(32)39/h10-11,16-21,23,25H,8-9,12-15H2,1-7H3,(H2,32,39)(H,34,40)(H2,35,36,42)/t18-,19-,20+,21?,23-,25+/m0/s1
• InChIKey: MRCQGYMKVXDPOC-WZYMSLPNSA-N
• XLogP: 2.64
• TPSA: 163.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 143351312) is (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is CC(C)[C@@H](Cc1nccs1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@H](CC2(C)C)[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C(C)(C)C.

What is the InChIKey of (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is MRCQGYMKVXDPOC-WZYMSLPNSA-N. The full InChI is InChI=1S/C31H48N6O5S/c1-16(2)20(13-22-33-10-11-43-22)35-29(42)36-25(30(3,4)5)28(41)37-15-19-18(14-31(19,6)7)23(37)27(40)34-21(12-17-8-9-17)24(38)26(32)39/h10-11,16-21,23,25H,8-9,12-15H2,1-7H3,(H2,32,39)(H,34,40)(H2,35,36,42)/t18-,19-,20+,21?,23-,25+/m0/s1.

What are the key properties of (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide?

(1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 616.83 g/mol, XLogP of 2.64, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-1-(1,3-thiazol-2-yl)butan-2-yl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 143351312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).