benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate

C41H57N5O7 — CID 143102296

About benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate

benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate (PubChem CID 143102296) has the molecular formula C41H57N5O7 and a molecular weight of 731.94 g/mol. Its IUPAC name is benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate
• PubChem CID: 143102296
• Molecular Formula: C41H57N5O7
• Molecular Weight: 731.94 g/mol
• Exact Mass: 731.43
• IUPAC Name: benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate
• SMILES: C#CC(C)(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc2ccccc2)C2CCCCC2)C2CCCCC2)C1
• InChI: InChI=1S/C41H57N5O7/c1-4-41(2,3)30-23-32(37(49)43-31(22-26-20-21-26)35(47)36(42)48)46(24-30)38(50)33(28-16-10-6-11-17-28)44-40(52)45-34(29-18-12-7-13-19-29)39(51)53-25-27-14-8-5-9-15-27/h1,5,8-9,14-15,26,28-34H,6-7,10-13,16-25H2,2-3H3,(H2,42,48)(H,43,49)(H2,44,45,52)/t30-,31?,32+,33+,34+/m1/s1
• InChIKey: NZPFDGGJPCVDNR-HMNGMMTBSA-N
• XLogP: 4.14
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.94
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate?

The IUPAC name of benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate (CID 143102296) is benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate.

What is the SMILES notation for benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate?

The canonical SMILES for benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate is C#CC(C)(C)[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc2ccccc2)C2CCCCC2)C2CCCCC2)C1.

What is the InChIKey of benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate?

The InChIKey is NZPFDGGJPCVDNR-HMNGMMTBSA-N. The full InChI is InChI=1S/C41H57N5O7/c1-4-41(2,3)30-23-32(37(49)43-31(22-26-20-21-26)35(47)36(42)48)46(24-30)38(50)33(28-16-10-6-11-17-28)44-40(52)45-34(29-18-12-7-13-19-29)39(51)53-25-27-14-8-5-9-15-27/h1,5,8-9,14-15,26,28-34H,6-7,10-13,16-25H2,2-3H3,(H2,42,48)(H,43,49)(H2,44,45,52)/t30-,31?,32+,33+,34+/m1/s1.

What are the key properties of benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate?

benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate has a molecular weight of 731.94 g/mol, XLogP of 4.14, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[(1S)-2-[(2S,4S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-(2-methylbut-3-yn-2-yl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]-2-cyclohexylacetate is sourced from PubChem (CID 143102296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).