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

C24H23N5O4 — CID 57403192

IUPACbenzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate
SMILESCc1nc(C(=O)NNC(=O)[C@@H](N)CC(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C24H23N5O4/c1-14-22-17(16-9-5-6-10-19(16)27-22)11-20(26-14)24(32)29-28-23(31)18(25)12-21(30)33-13-15-7-3-2-4-8-15/h2-11,18,27H,12-13,25H2,1H3,(H,28,31)(H,29,32)/t18-/m0/s1
InChIKeyOQXJUFQAOMXQFZ-SFHVURJKSA-N
MW445.48 g/mol
LogP2.25
Rot. Bonds6

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

benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate (PubChem CID 57403192) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate
PubChem CID57403192
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Namebenzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate
SMILESCc1nc(C(=O)NNC(=O)[C@@H](N)CC(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C24H23N5O4/c1-14-22-17(16-9-5-6-10-19(16)27-22)11-20(26-14)24(32)29-28-23(31)18(25)12-21(30)33-13-15-7-3-2-4-8-15/h2-11,18,27H,12-13,25H2,1H3,(H,28,31)(H,29,32)/t18-/m0/s1
InChIKeyOQXJUFQAOMXQFZ-SFHVURJKSA-N
XLogP2.25
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 141093615
1-methyl-N-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6235992
2-[[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 6216968
3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217394
N-hydroxy-4-[[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]methyl]benzamide
CID 86342534
2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]benzoic acid
CID 5409746
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
CID 141467656
N-[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217109
N-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]-1-methyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6217429
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate
CID 141467666
1-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 6017118
benzyl 3-amino-4-(2-methoxyethylamino)-4-oxobutanoate
CID 10016506

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate?
The IUPAC name of benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate (CID 57403192) is benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate.
What is the SMILES notation for benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate?
The canonical SMILES for benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate is Cc1nc(C(=O)NNC(=O)[C@@H](N)CC(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12.
What is the InChIKey of benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate?
The InChIKey is OQXJUFQAOMXQFZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-14-22-17(16-9-5-6-10-19(16)27-22)11-20(26-14)24(32)29-28-23(31)18(25)12-21(30)33-13-15-7-3-2-4-8-15/h2-11,18,27H,12-13,25H2,1H3,(H,28,31)(H,29,32)/t18-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate?
benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate has a molecular weight of 445.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-4-[2-(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)hydrazinyl]-4-oxobutanoate is sourced from PubChem (CID 57403192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).