2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid

C46H65N7O12 — CID 153353311

IUPAC2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C46H65N7O12/c1-45(2,3)37(51-40(57)31(19-13-14-20-32(54)65-6)48-39(56)29-23-27(53(63)64)21-22-28(29)44(61)62)43(60)52-24-30-33(46(30,4)5)36(52)42(59)50-35(26-17-11-8-12-18-26)41(58)49-34(38(47)55)25-15-9-7-10-16-25/h14,20-23,25-26,30-31,33-37H,7-13,15-19,24H2,1-6H3,(H2,47,55)(H,48,56)(H,49,58)(H,50,59)(H,51,57)(H,61,62)/b20-14+/t30-,31-,33-,34-,35-,36-,37+/m0/s1
InChIKeyWIBAZTHQTQWZHI-NOBSLNNOSA-N
MW908.06 g/mol
LogP3.53
Rot. Bonds18

About 2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (PubChem CID 153353311) has the molecular formula C46H65N7O12 and a molecular weight of 908.06 g/mol. Its IUPAC name is 2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 Name2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
PubChem CID153353311
Molecular FormulaC46H65N7O12
Molecular Weight908.06 g/mol
Exact Mass907.47
IUPAC Name2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O)C(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C2(C)C)C(C)(C)C
InChIInChI=1S/C46H65N7O12/c1-45(2,3)37(51-40(57)31(19-13-14-20-32(54)65-6)48-39(56)29-23-27(53(63)64)21-22-28(29)44(61)62)43(60)52-24-30-33(46(30,4)5)36(52)42(59)50-35(26-17-11-8-12-18-26)41(58)49-34(38(47)55)25-15-9-7-10-16-25/h14,20-23,25-26,30-31,33-37H,7-13,15-19,24H2,1-6H3,(H2,47,55)(H,48,56)(H,49,58)(H,50,59)(H,51,57)(H,61,62)/b20-14+/t30-,31-,33-,34-,35-,36-,37+/m0/s1
InChIKeyWIBAZTHQTQWZHI-NOBSLNNOSA-N
XLogP3.53
TPSA286.54 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.06
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-7-methoxy-1,7-dioxohept-5-en-2-yl]carbamoyl]-4-nitrobenzoic acid (CID 153353311) is 2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C1CCCCC1)C1CCCCC1)C2(C)C)C(C)(C)C.
What is the InChIKey of 2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 WIBAZTHQTQWZHI-NOBSLNNOSA-N. The full InChI is InChI=1S/C46H65N7O12/c1-45(2,3)37(51-40(57)31(19-13-14-20-32(54)65-6)48-39(56)29-23-27(53(63)64)21-22-28(29)44(61)62)43(60)52-24-30-33(46(30,4)5)36(52)42(59)50-35(26-17-11-8-12-18-26)41(58)49-34(38(47)55)25-15-9-7-10-16-25/h14,20-23,25-26,30-31,33-37H,7-13,15-19,24H2,1-6H3,(H2,47,55)(H,48,56)(H,49,58)(H,50,59)(H,51,57)(H,61,62)/b20-14+/t30-,31-,33-,34-,35-,36-,37+/m0/s1.
What are the key properties of 2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 908.06 g/mol, XLogP of 3.53, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E,2S)-1-[[(2S)-1-[(1R,2S,5S)-2-[[(1S)-2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-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 153353311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).