propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate

C31H47N5O7 — CID 143352587

About propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate

propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate (PubChem CID 143352587) has the molecular formula C31H47N5O7 and a molecular weight of 601.75 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate
• PubChem CID: 143352587
• Molecular Formula: C31H47N5O7
• Molecular Weight: 601.75 g/mol
• Exact Mass: 601.35
• IUPAC Name: propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate
• SMILES: CC1=C[C@H]2CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)C)C3CCC3)C(C)(C)C)[C@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)[C@@H]12
• InChI: InChI=1S/C31H47N5O7/c1-15(2)43-29(41)22(18-8-7-9-18)34-30(42)35-25(31(4,5)6)28(40)36-14-19-12-16(3)21(19)23(36)27(39)33-20(13-17-10-11-17)24(37)26(32)38/h12,15,17-23,25H,7-11,13-14H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,42)/t19-,20?,21-,22-,23-,25+/m0/s1
• InChIKey: QHXZOFVWWWBQTG-RWGODSQGSA-N
• XLogP: 1.56
• TPSA: 177.00 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	601.75
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate (CID 143352587) is propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate is CC1=C[C@H]2CN(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OC(C)C)C3CCC3)C(C)(C)C)[C@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)[C@@H]12.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate?

The InChIKey is QHXZOFVWWWBQTG-RWGODSQGSA-N. The full InChI is InChI=1S/C31H47N5O7/c1-15(2)43-29(41)22(18-8-7-9-18)34-30(42)35-25(31(4,5)6)28(40)36-14-19-12-16(3)21(19)23(36)27(39)33-20(13-17-10-11-17)24(37)26(32)38/h12,15,17-23,25H,7-11,13-14H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,42)/t19-,20?,21-,22-,23-,25+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate?

propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate has a molecular weight of 601.75 g/mol, XLogP of 1.56, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S)-1-[(1R,2S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-7-methyl-3-azabicyclo[3.2.0]hept-6-en-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylacetate is sourced from PubChem (CID 143352587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).