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

C43H59N7O13 — CID 153353292

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-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]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (PubChem CID 153353292) has the molecular formula C43H59N7O13 and a molecular weight of 881.98 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-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]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
• PubChem CID: 153353292
• Molecular Formula: C43H59N7O13
• Molecular Weight: 881.98 g/mol
• Exact Mass: 881.42
• 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-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](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/C43H59N7O13/c1-43(2,3)35(48-38(55)30(17-11-12-18-32(52)63-4)45-37(54)29-21-26(50(61)62)19-20-28(29)42(59)60)41(58)49-23-27(51)22-31(49)39(56)47-34(25-15-9-6-10-16-25)40(57)46-33(36(44)53)24-13-7-5-8-14-24/h12,18-21,24-25,30-31,33-35H,5-11,13-17,22-23H2,1-4H3,(H2,44,53)(H,45,54)(H,46,57)(H,47,56)(H,48,55)(H,59,60)/b18-12+/t30-,31-,33-,34-,35+/m0/s1
• InChIKey: PIFOKPGDWWGCKA-SFIJLXCDSA-N
• XLogP: 2.22
• TPSA: 303.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.98
LogP ≤ 5	2.22
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-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]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (CID 153353292) 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-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]-3,3-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-oxopyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-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](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-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid?

The InChIKey is PIFOKPGDWWGCKA-SFIJLXCDSA-N. The full InChI is InChI=1S/C43H59N7O13/c1-43(2,3)35(48-38(55)30(17-11-12-18-32(52)63-4)45-37(54)29-21-26(50(61)62)19-20-28(29)42(59)60)41(58)49-23-27(51)22-31(49)39(56)47-34(25-15-9-6-10-16-25)40(57)46-33(36(44)53)24-13-7-5-8-14-24/h12,18-21,24-25,30-31,33-35H,5-11,13-17,22-23H2,1-4H3,(H2,44,53)(H,45,54)(H,46,57)(H,47,56)(H,48,55)(H,59,60)/b18-12+/t30-,31-,33-,34-,35+/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-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]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid has a molecular weight of 881.98 g/mol, XLogP of 2.22, 18 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-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid is sourced from PubChem (CID 153353292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).