6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid

C26H32N4O3 — CID 22729506

IUPAC6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid
SMILESCc1ccc(CN2Cc3[nH]c4ccccc4c3CC2C(=O)NC(CCCCN)C(=O)O)cc1
InChIInChI=1S/C26H32N4O3/c1-17-9-11-18(12-10-17)15-30-16-23-20(19-6-2-3-7-21(19)28-23)14-24(30)25(31)29-22(26(32)33)8-4-5-13-27/h2-3,6-7,9-12,22,24,28H,4-5,8,13-16,27H2,1H3,(H,29,31)(H,32,33)
InChIKeyUQQGKVGIWGTEDO-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.10
Rot. Bonds9

About 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid

6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid (PubChem CID 22729506) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid
PubChem CID22729506
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid
SMILESCc1ccc(CN2Cc3[nH]c4ccccc4c3CC2C(=O)NC(CCCCN)C(=O)O)cc1
InChIInChI=1S/C26H32N4O3/c1-17-9-11-18(12-10-17)15-30-16-23-20(19-6-2-3-7-21(19)28-23)14-24(30)25(31)29-22(26(32)33)8-4-5-13-27/h2-3,6-7,9-12,22,24,28H,4-5,8,13-16,27H2,1H3,(H,29,31)(H,32,33)
InChIKeyUQQGKVGIWGTEDO-UHFFFAOYSA-N
XLogP3.10
TPSA111.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-amino-2-[[2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
CID 10209591
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57400841
ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate
CID 87250756
methyl 6-amino-2-[[1-(4-phenylpentan-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
CID 10413809
(2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
CID 25187683
(3R)-N-cyclohexyl-2-hexyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxamide
CID 10339831
tert-butyl (3S)-3-[[(2S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 44578774
methyl 6-amino-2-[[1-(4-phenoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]hexanoate
CID 10098389
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57392056
(2S)-5-amino-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 22838808
(2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
CID 16738359

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid (CID 22729506) is 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid is Cc1ccc(CN2Cc3[nH]c4ccccc4c3CC2C(=O)NC(CCCCN)C(=O)O)cc1.
What is the InChIKey of 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid?
The InChIKey is UQQGKVGIWGTEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17-9-11-18(12-10-17)15-30-16-23-20(19-6-2-3-7-21(19)28-23)14-24(30)25(31)29-22(26(32)33)8-4-5-13-27/h2-3,6-7,9-12,22,24,28H,4-5,8,13-16,27H2,1H3,(H,29,31)(H,32,33).
What are the key properties of 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid?
6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid has a molecular weight of 448.57 g/mol, XLogP of 3.10, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[2-[(4-methylphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 22729506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).