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

C31H28N4O5 — CID 141266926

IUPACbenzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H28N4O5/c1-19(2)16-27(31(37)40-18-20-8-4-3-5-9-20)34-30(36)26-17-24-23-10-6-7-11-25(23)32-29(24)28(33-26)21-12-14-22(15-13-21)35(38)39/h3-15,17,19,27,32H,16,18H2,1-2H3,(H,34,36)/t27-/m0/s1
InChIKeyZQFBFVOFMPLPTP-MHZLTWQESA-N
MW536.59 g/mol
LogP6.18
Rot. Bonds9

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

benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate (PubChem CID 141266926) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
PubChem CID141266926
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Namebenzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
SMILESCC(C)C[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H28N4O5/c1-19(2)16-27(31(37)40-18-20-8-4-3-5-9-20)34-30(36)26-17-24-23-10-6-7-11-25(23)32-29(24)28(33-26)21-12-14-22(15-13-21)35(38)39/h3-15,17,19,27,32H,16,18H2,1-2H3,(H,34,36)/t27-/m0/s1
InChIKeyZQFBFVOFMPLPTP-MHZLTWQESA-N
XLogP6.18
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266905
(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 141093615
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217181
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate
CID 141467666
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
CID 141467656
5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid
CID 6235704
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
2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 6235846
N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide
CID 169185930
N-(2-aminoethyl)-1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 153312546

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate?
The IUPAC name of benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate (CID 141266926) is benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate is CC(C)C[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate?
The InChIKey is ZQFBFVOFMPLPTP-MHZLTWQESA-N. The full InChI is InChI=1S/C31H28N4O5/c1-19(2)16-27(31(37)40-18-20-8-4-3-5-9-20)34-30(36)26-17-24-23-10-6-7-11-25(23)32-29(24)28(33-26)21-12-14-22(15-13-21)35(38)39/h3-15,17,19,27,32H,16,18H2,1-2H3,(H,34,36)/t27-/m0/s1.
What are the key properties of benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate?
benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate has a molecular weight of 536.59 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 141266926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).