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-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid

C43H57N7O13 — CID 153353435

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-cyclopropyl-1-oxopropan-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-oxopyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (PubChem CID 153353435) has the molecular formula C43H57N7O13 and a molecular weight of 879.96 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-cyclopropyl-1-oxopropan-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-oxopyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
• PubChem CID: 153353435
• Molecular Formula: C43H57N7O13
• Molecular Weight: 879.96 g/mol
• Exact Mass: 879.40
• 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-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
• SMILES: COC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@@H](CC1CC1)C(=O)N1CC(=O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C43H57N7O13/c1-63-34(52)15-9-8-14-31(45-38(54)30-21-27(50(61)62)18-19-29(30)43(59)60)39(55)46-32(20-24-16-17-24)42(58)49-23-28(51)22-33(49)40(56)48-36(26-12-6-3-7-13-26)41(57)47-35(37(44)53)25-10-4-2-5-11-25/h9,15,18-19,21,24-26,31-33,35-36H,2-8,10-14,16-17,20,22-23H2,1H3,(H2,44,53)(H,45,54)(H,46,55)(H,47,57)(H,48,56)(H,59,60)/b15-9+/t31-,32-,33-,35-,36-/m0/s1
• InChIKey: VCYXFCBTBKTENL-JTMMJTMASA-N
• XLogP: 1.97
• TPSA: 303.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.96
LogP ≤ 5	1.97
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-cyclopropyl-1-oxopropan-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-oxopyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (CID 153353435) 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-cyclopropyl-1-oxopropan-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-oxopyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-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-oxopyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid is COC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@@H](CC1CC1)C(=O)N1CC(=O)C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1.

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-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?

The InChIKey is VCYXFCBTBKTENL-JTMMJTMASA-N. The full InChI is InChI=1S/C43H57N7O13/c1-63-34(52)15-9-8-14-31(45-38(54)30-21-27(50(61)62)18-19-29(30)43(59)60)39(55)46-32(20-24-16-17-24)42(58)49-23-28(51)22-33(49)40(56)48-36(26-12-6-3-7-13-26)41(57)47-35(37(44)53)25-10-4-2-5-11-25/h9,15,18-19,21,24-26,31-33,35-36H,2-8,10-14,16-17,20,22-23H2,1H3,(H2,44,53)(H,45,54)(H,46,55)(H,47,57)(H,48,56)(H,59,60)/b15-9+/t31-,32-,33-,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-cyclopropyl-1-oxopropan-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-oxopyrrolidin-1-yl]-3-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid has a molecular weight of 879.96 g/mol, XLogP of 1.97, 20 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-cyclopropyl-1-oxopropan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid is sourced from PubChem (CID 153353435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).