[(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate

C34H49N5O8 — CID 143354316

About [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate

[(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate (PubChem CID 143354316) has the molecular formula C34H49N5O8 and a molecular weight of 655.79 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate
• PubChem CID: 143354316
• Molecular Formula: C34H49N5O8
• Molecular Weight: 655.79 g/mol
• Exact Mass: 655.36
• IUPAC Name: [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate
• SMILES: CC(C)(C)[C@H](NC(=O)N[C@H](COC(=O)OCC1CC1)C1CCCC1)C(=O)N1C[C@@H]2C#CC2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O
• InChI: InChI=1S/C34H49N5O8/c1-34(2,3)28(38-32(44)37-25(21-9-4-5-10-21)18-47-33(45)46-17-20-11-12-20)31(43)39-16-22-13-14-23(22)26(39)30(42)36-24(27(40)29(35)41)15-19-7-6-8-19/h19-26,28H,4-12,15-18H2,1-3H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,23?,24?,25+,26?,28+/m0/s1
• InChIKey: KQAGPBYIWQMONN-QPHRFHOFSA-N
• XLogP: 2.01
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.79
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate?

The IUPAC name of [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate (CID 143354316) is [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate.

What is the SMILES notation for [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate?

The canonical SMILES for [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate is CC(C)(C)[C@H](NC(=O)N[C@H](COC(=O)OCC1CC1)C1CCCC1)C(=O)N1C[C@@H]2C#CC2C1C(=O)NC(CC1CCC1)C(=O)C(N)=O.

What is the InChIKey of [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate?

The InChIKey is KQAGPBYIWQMONN-QPHRFHOFSA-N. The full InChI is InChI=1S/C34H49N5O8/c1-34(2,3)28(38-32(44)37-25(21-9-4-5-10-21)18-47-33(45)46-17-20-11-12-20)31(43)39-16-22-13-14-23(22)26(39)30(42)36-24(27(40)29(35)41)15-19-7-6-8-19/h19-26,28H,4-12,15-18H2,1-3H3,(H2,35,41)(H,36,42)(H2,37,38,44)/t22-,23?,24?,25+,26?,28+/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate?

[(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate has a molecular weight of 655.79 g/mol, XLogP of 2.01, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-1-[(5S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.2.0]hept-6-yn-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclopentylethyl] cyclopropylmethyl carbonate is sourced from PubChem (CID 143354316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).