2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid

C44H61N7O12 — CID 147881890

About 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid

2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (PubChem CID 147881890) has the molecular formula C44H61N7O12 and a molecular weight of 880.01 g/mol. Its IUPAC name is 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
• PubChem CID: 147881890
• Molecular Formula: C44H61N7O12
• Molecular Weight: 880.01 g/mol
• Exact Mass: 879.44
• IUPAC Name: 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
• SMILES: C=C1C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C2CCCCC2)C2CCCCC2)N(C(=O)[C@@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cc([N+](=O)[O-])ccc2C(=O)O)C(C)(C)C)C1
• InChI: InChI=1S/C44H61N7O12/c1-25-22-32(40(56)48-35(27-16-10-7-11-17-27)41(57)47-34(37(45)53)26-14-8-6-9-15-26)50(24-25)42(58)36(44(2,3)4)49-39(55)31(18-12-13-19-33(52)63-5)46-38(54)30-23-28(51(61)62)20-21-29(30)43(59)60/h13,19-21,23,26-27,31-32,34-36H,1,6-12,14-18,22,24H2,2-5H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,56)(H,49,55)(H,59,60)/b19-13+/t31-,32-,34-,35-,36+/m0/s1
• InChIKey: IAPBEGPEZRDIQR-PBOPYGJWSA-N
• XLogP: 3.20
• TPSA: 286.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.01
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?

The IUPAC name of 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (CID 147881890) is 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid.

What is the SMILES notation for 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?

The canonical SMILES for 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid is C=C1C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C2CCCCC2)C2CCCCC2)N(C(=O)[C@@H](NC(=O)[C@H](CC/C=C/C(=O)OC)NC(=O)c2cc([N+](=O)[O-])ccc2C(=O)O)C(C)(C)C)C1.

What is the InChIKey of 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?

The InChIKey is IAPBEGPEZRDIQR-PBOPYGJWSA-N. The full InChI is InChI=1S/C44H61N7O12/c1-25-22-32(40(56)48-35(27-16-10-7-11-17-27)41(57)47-34(37(45)53)26-14-8-6-9-15-26)50(24-25)42(58)36(44(2,3)4)49-39(55)31(18-12-13-19-33(52)63-5)46-38(54)30-23-28(51(61)62)20-21-29(30)43(59)60/h13,19-21,23,26-27,31-32,34-36H,1,6-12,14-18,22,24H2,2-5H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,56)(H,49,55)(H,59,60)/b19-13+/t31-,32-,34-,35-,36+/m0/s1.

What are the key properties of 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?

2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid has a molecular weight of 880.01 g/mol, XLogP of 3.20, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-4-methylidenepyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid is sourced from PubChem (CID 147881890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).