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

C42H59N7O13 — CID 153353314

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

2-[[(E,2S)-1-[[(2S)-1-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid (PubChem CID 153353314) has the molecular formula C42H59N7O13 and a molecular weight of 869.97 g/mol. Its IUPAC name is 2-[[(E,2S)-1-[[(2S)-1-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-[[(E,2S)-1-[[(2S)-1-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid
• PubChem CID: 153353314
• Molecular Formula: C42H59N7O13
• Molecular Weight: 869.97 g/mol
• Exact Mass: 869.42
• IUPAC Name: 2-[[(E,2S)-1-[[(2S)-1-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid
• SMILES: COC(=O)/C=C/CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O)C(=O)N[C@H](C(=O)N1COC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C42H59N7O13/c1-42(2,3)34(47-37(53)29(17-11-12-18-31(50)61-4)44-36(52)27-20-19-26(49(59)60)21-28(27)41(57)58)40(56)48-23-62-22-30(48)38(54)46-33(25-15-9-6-10-16-25)39(55)45-32(35(43)51)24-13-7-5-8-14-24/h12,18-21,24-25,29-30,32-34H,5-11,13-17,22-23H2,1-4H3,(H2,43,51)(H,44,52)(H,45,55)(H,46,54)(H,47,53)(H,57,58)/b18-12+/t29-,30-,32-,33-,34+/m0/s1
• InChIKey: NVPKGMMRESDDIZ-XLZLINMASA-N
• XLogP: 2.23
• TPSA: 295.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.97
LogP ≤ 5	2.23
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-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid?

The IUPAC name of 2-[[(E,2S)-1-[[(2S)-1-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid (CID 153353314) is 2-[[(E,2S)-1-[[(2S)-1-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid.

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

The canonical SMILES for 2-[[(E,2S)-1-[[(2S)-1-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid is COC(=O)/C=C/CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1C(=O)O)C(=O)N[C@H](C(=O)N1COC[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-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid?

The InChIKey is NVPKGMMRESDDIZ-XLZLINMASA-N. The full InChI is InChI=1S/C42H59N7O13/c1-42(2,3)34(47-37(53)29(17-11-12-18-31(50)61-4)44-36(52)27-20-19-26(49(59)60)21-28(27)41(57)58)40(56)48-23-62-22-30(48)38(54)46-33(25-15-9-6-10-16-25)39(55)45-32(35(43)51)24-13-7-5-8-14-24/h12,18-21,24-25,29-30,32-34H,5-11,13-17,22-23H2,1-4H3,(H2,43,51)(H,44,52)(H,45,55)(H,46,54)(H,47,53)(H,57,58)/b18-12+/t29-,30-,32-,33-,34+/m0/s1.

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

2-[[(E,2S)-1-[[(2S)-1-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid has a molecular weight of 869.97 g/mol, XLogP of 2.23, 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-[(4S)-4-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-1,3-oxazolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-5-nitrobenzoic acid is sourced from PubChem (CID 153353314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).