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

C35H37ClN6O2 — CID 177374837

IUPACN-[(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
SMILESCC(C)c1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(/N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C35H37ClN6O2/c1-22(2)24-14-16-25(17-15-24)32-33-27(26-11-6-7-12-28(26)40-33)19-30(41-32)35(44)42-29(13-8-18-38-31(37)20-36)34(43)39-21-23-9-4-3-5-10-23/h3-7,9-12,14-17,19,22,29,40H,8,13,18,20-21H2,1-2H3,(H2,37,38)(H,39,43)(H,42,44)/t29-/m0/s1
InChIKeyRCLARCLPTIUJGB-LJAQVGFWSA-N
MW609.17 g/mol
LogP6.30
Rot. Bonds12

About 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

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 (PubChem CID 177374837) has the molecular formula C35H37ClN6O2 and a molecular weight of 609.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID177374837
Molecular FormulaC35H37ClN6O2
Molecular Weight609.17 g/mol
Exact Mass608.27
IUPAC NameN-[(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
SMILESCC(C)c1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(/N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C35H37ClN6O2/c1-22(2)24-14-16-25(17-15-24)32-33-27(26-11-6-7-12-28(26)40-33)19-30(41-32)35(44)42-29(13-8-18-38-31(37)20-36)34(43)39-21-23-9-4-3-5-10-23/h3-7,9-12,14-17,19,22,29,40H,8,13,18,20-21H2,1-2H3,(H2,37,38)(H,39,43)(H,42,44)/t29-/m0/s1
InChIKeyRCLARCLPTIUJGB-LJAQVGFWSA-N
XLogP6.30
TPSA125.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.17
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266905
2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6235795
N-(2-aminoethyl)-1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 153312546
3-methylsulfanyl-2-[(1-phenyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217181
1-(4-chlorophenyl)-N-ethyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172750422
benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate
CID 141266925
5-amino-2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoic acid
CID 6235704
2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6216968
N-(2-aminoethyl)-1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;ethane-1,2-diamine;1-[1-(4-methoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]ethanone
CID 158330800
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate
CID 141467666
2-[[1-(3-methoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 6235846
N-[(2R)-5-(diaminomethylideneamino)-1-(2-hydroxyethylamino)-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 97312317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(-c2nc(C(=O)N[C@@H](CCC/N=C(/N)CCl)C(=O)NCc3ccccc3)cc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of 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?
The InChIKey is RCLARCLPTIUJGB-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H37ClN6O2/c1-22(2)24-14-16-25(17-15-24)32-33-27(26-11-6-7-12-28(26)40-33)19-30(41-32)35(44)42-29(13-8-18-38-31(37)20-36)34(43)39-21-23-9-4-3-5-10-23/h3-7,9-12,14-17,19,22,29,40H,8,13,18,20-21H2,1-2H3,(H2,37,38)(H,39,43)(H,42,44)/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 609.17 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177374837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).