(2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid

C29H34N4O6 — CID 15941957

IUPAC(2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NO
InChIInChI=1S/C29H34N4O6/c34-24(32-39)14-6-1-2-7-15-25(35)33-17-16-21-20-12-8-9-13-22(20)30-26(21)27(33)28(36)31-23(29(37)38)18-19-10-4-3-5-11-19/h3-5,8-13,23,27,30,39H,1-2,6-7,14-18H2,(H,31,36)(H,32,34)(H,37,38)/t23-,27?/m0/s1
InChIKeyAWRYQNHKPQBBRD-DCCUJTHKSA-N
MW534.61 g/mol
LogP3.25
Rot. Bonds12

About (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 15941957) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID15941957
Molecular FormulaC29H34N4O6
Molecular Weight534.61 g/mol
Exact Mass534.25
IUPAC Name(2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NO
InChIInChI=1S/C29H34N4O6/c34-24(32-39)14-6-1-2-7-15-25(35)33-17-16-21-20-12-8-9-13-22(20)30-26(21)27(33)28(36)31-23(29(37)38)18-19-10-4-3-5-11-19/h3-5,8-13,23,27,30,39H,1-2,6-7,14-18H2,(H,31,36)(H,32,34)(H,37,38)/t23-,27?/m0/s1
InChIKeyAWRYQNHKPQBBRD-DCCUJTHKSA-N
XLogP3.25
TPSA151.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[1-[8-(hydroxyamino)-8-oxooctanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 15941810
ethyl 2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoate
CID 87250756
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
N-hydroxy-8-oxo-8-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)octanamide
CID 155670972
N-hydroxy-6-oxo-6-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)hexanamide
CID 155670974
cyclopentyl (2S)-2-(methylamino)-2-phenylacetate;N-hydroxy-8-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-8-oxooctanamide
CID 143322204
(2S)-2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
CID 87250734
2-[[(3S)-2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetic acid
CID 140606386
5-phenyl-1-(1-pyridin-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pentan-1-one
CID 45168683
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid (CID 15941957) is (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid is O=C(CCCCCCC(=O)N1CCc2c([nH]c3ccccc23)C1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NO.
What is the InChIKey of (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is AWRYQNHKPQBBRD-DCCUJTHKSA-N. The full InChI is InChI=1S/C29H34N4O6/c34-24(32-39)14-6-1-2-7-15-25(35)33-17-16-21-20-12-8-9-13-22(20)30-26(21)27(33)28(36)31-23(29(37)38)18-19-10-4-3-5-11-19/h3-5,8-13,23,27,30,39H,1-2,6-7,14-18H2,(H,31,36)(H,32,34)(H,37,38)/t23-,27?/m0/s1.
What are the key properties of (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 534.61 g/mol, XLogP of 3.25, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[8-(hydroxyamino)-8-oxooctanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 15941957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).