benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate

C27H28N4O4 — CID 141467666

IUPACbenzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate
SMILESCC(=O)c1nc(C(=O)N[C@@H](CCCCN)C(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C27H28N4O4/c1-17(32)24-25-20(19-11-5-6-12-21(19)29-25)15-23(30-24)26(33)31-22(13-7-8-14-28)27(34)35-16-18-9-3-2-4-10-18/h2-6,9-12,15,22,29H,7-8,13-14,16,28H2,1H3,(H,31,33)/t22-/m0/s1
InChIKeySRKMKPXBNGWBGD-QFIPXVFZSA-N
MW472.55 g/mol
LogP3.89
Rot. Bonds10

About benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate

benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate (PubChem CID 141467666) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate
PubChem CID141467666
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Namebenzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate
SMILESCC(=O)c1nc(C(=O)N[C@@H](CCCCN)C(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C27H28N4O4/c1-17(32)24-25-20(19-11-5-6-12-21(19)29-25)15-23(30-24)26(33)31-22(13-7-8-14-28)27(34)35-16-18-9-3-2-4-10-18/h2-6,9-12,15,22,29H,7-8,13-14,16,28H2,1H3,(H,31,33)/t22-/m0/s1
InChIKeySRKMKPXBNGWBGD-QFIPXVFZSA-N
XLogP3.89
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-3-methylbutanoate
CID 141467656
(3S)-3-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 141093615
benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266905
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
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl 6-amino-2-(hexanoylamino)hexanoate
CID 174928987
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
3-(4-hydroxyphenyl)-2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoic acid
CID 6217394

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate?
The IUPAC name of benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate (CID 141467666) is benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate.
What is the SMILES notation for benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate?
The canonical SMILES for benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate is CC(=O)c1nc(C(=O)N[C@@H](CCCCN)C(=O)OCc2ccccc2)cc2c1[nH]c1ccccc12.
What is the InChIKey of benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate?
The InChIKey is SRKMKPXBNGWBGD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-17(32)24-25-20(19-11-5-6-12-21(19)29-25)15-23(30-24)26(33)31-22(13-7-8-14-28)27(34)35-16-18-9-3-2-4-10-18/h2-6,9-12,15,22,29H,7-8,13-14,16,28H2,1H3,(H,31,33)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate?
benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate has a molecular weight of 472.55 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(1-acetyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]-6-aminohexanoate is sourced from PubChem (CID 141467666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).