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

C44H61N7O13 — CID 153353351

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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (PubChem CID 153353351) has the molecular formula C44H61N7O13 and a molecular weight of 896.01 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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
• PubChem CID: 153353351
• Molecular Formula: C44H61N7O13
• Molecular Weight: 896.01 g/mol
• Exact Mass: 895.43
• 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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
• SMILES: CCOC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C44H61N7O13/c1-5-64-33(53)19-13-12-18-31(46-38(55)30-22-27(51(62)63)20-21-29(30)43(60)61)39(56)49-36(44(2,3)4)42(59)50-24-28(52)23-32(50)40(57)48-35(26-16-10-7-11-17-26)41(58)47-34(37(45)54)25-14-8-6-9-15-25/h13,19-22,25-26,31-32,34-36H,5-12,14-18,23-24H2,1-4H3,(H2,45,54)(H,46,55)(H,47,58)(H,48,57)(H,49,56)(H,60,61)/b19-13+/t31-,32-,34-,35-,36+/m0/s1
• InChIKey: WJTDHSJSSVDKLS-PBOPYGJWSA-N
• XLogP: 2.61
• TPSA: 303.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.01
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (CID 153353351) 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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid is CCOC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C.

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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?

The InChIKey is WJTDHSJSSVDKLS-PBOPYGJWSA-N. The full InChI is InChI=1S/C44H61N7O13/c1-5-64-33(53)19-13-12-18-31(46-38(55)30-22-27(51(62)63)20-21-29(30)43(60)61)39(56)49-36(44(2,3)4)42(59)50-24-28(52)23-32(50)40(57)48-35(26-16-10-7-11-17-26)41(58)47-34(37(45)54)25-14-8-6-9-15-25/h13,19-22,25-26,31-32,34-36H,5-12,14-18,23-24H2,1-4H3,(H2,45,54)(H,46,55)(H,47,58)(H,48,57)(H,49,56)(H,60,61)/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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid has a molecular weight of 896.01 g/mol, XLogP of 2.61, 19 rotatable bonds, 6 hydrogen bond donors, and 12 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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-ethoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid is sourced from PubChem (CID 153353351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).