3-[[(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]-5-nitrobenzoic acid

C43H59N7O13 — CID 146197095

IUPAC3-[[(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]-5-nitrobenzoic acid
SMILESCOC(=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)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C43H59N7O13/c1-43(2,3)35(48-38(55)30(17-11-12-18-32(52)63-4)45-37(54)26-19-27(42(59)60)21-28(20-26)50(61)62)41(58)49-23-29(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
InChIKeyXCTOMICEQKFIHG-SFIJLXCDSA-N
MW881.98 g/mol
LogP2.22
Rot. Bonds18

About 3-[[(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]-5-nitrobenzoic acid

3-[[(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]-5-nitrobenzoic acid (PubChem CID 146197095) has the molecular formula C43H59N7O13 and a molecular weight of 881.98 g/mol. Its IUPAC name is 3-[[(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]-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-[[(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]-5-nitrobenzoic acid
PubChem CID146197095
Molecular FormulaC43H59N7O13
Molecular Weight881.98 g/mol
Exact Mass881.42
IUPAC Name3-[[(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]-5-nitrobenzoic acid
SMILESCOC(=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)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C
InChIInChI=1S/C43H59N7O13/c1-43(2,3)35(48-38(55)30(17-11-12-18-32(52)63-4)45-37(54)26-19-27(42(59)60)21-28(20-26)50(61)62)41(58)49-23-29(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
InChIKeyXCTOMICEQKFIHG-SFIJLXCDSA-N
XLogP2.22
TPSA303.61 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.98
LogP ≤ 52.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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'}

Analyze 3-[[(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]-5-nitrobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(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]-5-nitrobenzoic acid?
The IUPAC name of 3-[[(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]-5-nitrobenzoic acid (CID 146197095) is 3-[[(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]-5-nitrobenzoic acid.
What is the SMILES notation for 3-[[(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]-5-nitrobenzoic acid?
The canonical SMILES for 3-[[(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]-5-nitrobenzoic acid is COC(=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)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C(C)(C)C.
What is the InChIKey of 3-[[(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]-5-nitrobenzoic acid?
The InChIKey is XCTOMICEQKFIHG-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)26-19-27(42(59)60)21-28(20-26)50(61)62)41(58)49-23-29(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 3-[[(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]-5-nitrobenzoic acid?
3-[[(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]-5-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 3-[[(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]-5-nitrobenzoic acid is sourced from PubChem (CID 146197095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).