3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid

C41H58N6O12 — CID 146197601

About 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid

3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid (PubChem CID 146197601) has the molecular formula C41H58N6O12 and a molecular weight of 826.94 g/mol. Its IUPAC name is 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid.

Molecular Properties

• Compound Name: 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid
• PubChem CID: 146197601
• Molecular Formula: C41H58N6O12
• Molecular Weight: 826.94 g/mol
• Exact Mass: 826.41
• IUPAC Name: 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid
• SMILES: CCOC(=O)/C=C/CC[C@H](NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)C(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N[C@H](C(=O)NCCC(C)C)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C41H58N6O12/c1-7-59-32(49)16-12-11-15-30(43-35(50)26-19-27(40(55)56)21-28(20-26)47(57)58)36(51)45-34(41(4,5)6)39(54)46-23-29(48)22-31(46)37(52)44-33(25-13-9-8-10-14-25)38(53)42-18-17-24(2)3/h12,16,19-21,24-25,30-31,33-34H,7-11,13-15,17-18,22-23H2,1-6H3,(H,42,53)(H,43,50)(H,44,52)(H,45,51)(H,55,56)/b16-12+/t30-,31-,33-,34+/m0/s1
• InChIKey: FBIYYSZIASZZCK-NBKCLISMSA-N
• XLogP: 3.22
• TPSA: 260.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.94
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid?

The IUPAC name of 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid (CID 146197601) is 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid.

What is the SMILES notation for 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid?

The canonical SMILES for 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid is CCOC(=O)/C=C/CC[C@H](NC(=O)c1cc(C(=O)O)cc([N+](=O)[O-])c1)C(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N[C@H](C(=O)NCCC(C)C)C1CCCCC1)C(C)(C)C.

What is the InChIKey of 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid?

The InChIKey is FBIYYSZIASZZCK-NBKCLISMSA-N. The full InChI is InChI=1S/C41H58N6O12/c1-7-59-32(49)16-12-11-15-30(43-35(50)26-19-27(40(55)56)21-28(20-26)47(57)58)36(51)45-34(41(4,5)6)39(54)46-23-29(48)22-31(46)37(52)44-33(25-13-9-8-10-14-25)38(53)42-18-17-24(2)3/h12,16,19-21,24-25,30-31,33-34H,7-11,13-15,17-18,22-23H2,1-6H3,(H,42,53)(H,43,50)(H,44,52)(H,45,51)(H,55,56)/b16-12+/t30-,31-,33-,34+/m0/s1.

What are the key properties of 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid?

3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid has a molecular weight of 826.94 g/mol, XLogP of 3.22, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(E,2S)-1-[[(2S)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-(3-methylbutylamino)-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]-5-nitrobenzoic acid is sourced from PubChem (CID 146197601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).