4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid

C28H33N7O8S — CID 88633328

IUPAC4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid
SMILESCN(C)C(=O)c1ccc(CNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(N=C(N)N)cc2)cc1.CS(=O)(=O)O
InChIInChI=1S/C27H29N7O5.CH4O3S/c1-33(2)26(37)20-7-3-18(4-8-20)16-30-25(36)23(15-17-5-13-22(14-6-17)34(38)39)32-24(35)19-9-11-21(12-10-19)31-27(28)29;1-5(2,3)4/h3-14,23H,15-16H2,1-2H3,(H,30,36)(H,32,35)(H4,28,29,31);1H3,(H,2,3,4)/t23-;/m0./s1
InChIKeyQNRPIDCTZTYHBL-BQAIUKQQSA-N
MW627.68 g/mol
LogP1.36
Rot. Bonds10

About 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid

4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid (PubChem CID 88633328) has the molecular formula C28H33N7O8S and a molecular weight of 627.68 g/mol. Its IUPAC name is 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid.

Molecular Properties

Compound Name4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid
PubChem CID88633328
Molecular FormulaC28H33N7O8S
Molecular Weight627.68 g/mol
Exact Mass627.21
IUPAC Name4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid
SMILESCN(C)C(=O)c1ccc(CNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(N=C(N)N)cc2)cc1.CS(=O)(=O)O
InChIInChI=1S/C27H29N7O5.CH4O3S/c1-33(2)26(37)20-7-3-18(4-8-20)16-30-25(36)23(15-17-5-13-22(14-6-17)34(38)39)32-24(35)19-9-11-21(12-10-19)31-27(28)29;1-5(2,3)4/h3-14,23H,15-16H2,1-2H3,(H,30,36)(H,32,35)(H4,28,29,31);1H3,(H,2,3,4)/t23-;/m0./s1
InChIKeyQNRPIDCTZTYHBL-BQAIUKQQSA-N
XLogP1.36
TPSA240.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.68
LogP ≤ 51.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
N-[1-amino-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-[(E)-3-oxobut-1-enyl]benzamide
CID 10937797
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
(2R)-2-acetamido-3-hydroxy-N-[(4-nitrophenyl)methyl]propanamide
CID 11822044
[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate
CID 44572494
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
2-acetamido-N-[(4-nitrophenyl)methyl]-3-sulfanylpropanamide
CID 107769158
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid?
The IUPAC name of 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid (CID 88633328) is 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid.
What is the SMILES notation for 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid?
The canonical SMILES for 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid is CN(C)C(=O)c1ccc(CNC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)c2ccc(N=C(N)N)cc2)cc1.CS(=O)(=O)O.
What is the InChIKey of 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid?
The InChIKey is QNRPIDCTZTYHBL-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H29N7O5.CH4O3S/c1-33(2)26(37)20-7-3-18(4-8-20)16-30-25(36)23(15-17-5-13-22(14-6-17)34(38)39)32-24(35)19-9-11-21(12-10-19)31-27(28)29;1-5(2,3)4/h3-14,23H,15-16H2,1-2H3,(H,30,36)(H,32,35)(H4,28,29,31);1H3,(H,2,3,4)/t23-;/m0./s1.
What are the key properties of 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid?
4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid has a molecular weight of 627.68 g/mol, XLogP of 1.36, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-[[4-(diaminomethylideneamino)benzoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]methyl]-N,N-dimethylbenzamide;methanesulfonic acid is sourced from PubChem (CID 88633328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).