benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate

C31H29N7O5 — CID 141266905

IUPACbenzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
SMILESNC(N)=NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H29N7O5/c32-31(33)34-16-6-11-25(30(40)43-18-19-7-2-1-3-8-19)37-29(39)26-17-23-22-9-4-5-10-24(22)35-28(23)27(36-26)20-12-14-21(15-13-20)38(41)42/h1-5,7-10,12-15,17,25,35H,6,11,16,18H2,(H,37,39)(H4,32,33,34)/t25-/m0/s1
InChIKeyQZZHLMYPVWGZDU-VWLOTQADSA-N
MW579.62 g/mol
LogP4.19
Rot. Bonds11

About benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate

benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate (PubChem CID 141266905) has the molecular formula C31H29N7O5 and a molecular weight of 579.62 g/mol. Its IUPAC name is benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
PubChem CID141266905
Molecular FormulaC31H29N7O5
Molecular Weight579.62 g/mol
Exact Mass579.22
IUPAC Namebenzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
SMILESNC(N)=NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H29N7O5/c32-31(33)34-16-6-11-25(30(40)43-18-19-7-2-1-3-8-19)37-29(39)26-17-23-22-9-4-5-10-24(22)35-28(23)27(36-26)20-12-14-21(15-13-20)38(41)42/h1-5,7-10,12-15,17,25,35H,6,11,16,18H2,(H,37,39)(H4,32,33,34)/t25-/m0/s1
InChIKeyQZZHLMYPVWGZDU-VWLOTQADSA-N
XLogP4.19
TPSA191.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.62
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate
CID 141266925
benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266926
N-[(2S)-5-[(1-amino-2-chloroethylidene)amino]-1-(benzylamino)-1-oxopentan-2-yl]-1-(4-propan-2-ylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 177374837
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate
CID 141467666
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 6235846
(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoic acid;4-nitroaniline
CID 66595285
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 10876497
dodecyl (2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoate
CID 100949269
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-ethoxyquinoline-2-carboxamide;rutherfordium
CID 59916851

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate (CID 141266905) is benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate is NC(N)=NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate?
The InChIKey is QZZHLMYPVWGZDU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29N7O5/c32-31(33)34-16-6-11-25(30(40)43-18-19-7-2-1-3-8-19)37-29(39)26-17-23-22-9-4-5-10-24(22)35-28(23)27(36-26)20-12-14-21(15-13-20)38(41)42/h1-5,7-10,12-15,17,25,35H,6,11,16,18H2,(H,37,39)(H4,32,33,34)/t25-/m0/s1.
What are the key properties of benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate?
benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate has a molecular weight of 579.62 g/mol, XLogP of 4.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 141266905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).