(3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid

C27H27N3O6 — CID 57061899

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)N1CCCCc2ccn(Cc3ccccc3)c(=O)c21)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27N3O6/c31-24(32)15-21(20-9-10-22-23(14-20)36-17-35-22)28-27(34)30-12-5-4-8-19-11-13-29(26(33)25(19)30)16-18-6-2-1-3-7-18/h1-3,6-7,9-11,13-14,21H,4-5,8,12,15-17H2,(H,28,34)(H,31,32)/t21-/m0/s1
InChIKeyPWBPJEQQTHIDHD-NRFANRHFSA-N
MW489.53 g/mol
LogP3.69
Rot. Bonds6

About (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid (PubChem CID 57061899) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid
PubChem CID57061899
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)N1CCCCc2ccn(Cc3ccccc3)c(=O)c21)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H27N3O6/c31-24(32)15-21(20-9-10-22-23(14-20)36-17-35-22)28-27(34)30-12-5-4-8-19-11-13-29(26(33)25(19)30)16-18-6-2-1-3-7-18/h1-3,6-7,9-11,13-14,21H,4-5,8,12,15-17H2,(H,28,34)(H,31,32)/t21-/m0/s1
InChIKeyPWBPJEQQTHIDHD-NRFANRHFSA-N
XLogP3.69
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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3-(1,3-benzodioxol-5-yl)-3-[(1-benzyl-2-oxoazepan-3-yl)carbamoylamino]propanoic acid
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(3S)-3-(1,3-benzodioxol-5-yl)-3-[[2-oxo-1-(thiophen-2-ylmethyl)-3-pyridinyl]carbamoylamino]propanoic acid;propanoic acid
CID 162009220
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(3-benzyl-2-oxo-1-pyridinyl)hexanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-(1,3-benzodioxol-5-yl)propyl]-2-(3-benzyl-2-oxo-1-pyridinyl)hexanamide
CID 91093414
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-[(4S)-3-benzyl-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-4-methylpentanoyl]amino]propanoic acid;molecular hydrogen
CID 160935409
1-(1,3-benzodioxol-5-ylmethyl)-N-(2-hydroxy-2-phenylethyl)-4-methyl-2-oxopyridine-3-carboxamide
CID 172670823
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-3-methyl-1-(3-phenylpropylsulfanyl)butan-2-yl]carbamoylamino]propanoic acid
CID 57321045

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid (CID 57061899) is (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid is O=C(O)C[C@H](NC(=O)N1CCCCc2ccn(Cc3ccccc3)c(=O)c21)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid?
The InChIKey is PWBPJEQQTHIDHD-NRFANRHFSA-N. The full InChI is InChI=1S/C27H27N3O6/c31-24(32)15-21(20-9-10-22-23(14-20)36-17-35-22)28-27(34)30-12-5-4-8-19-11-13-29(26(33)25(19)30)16-18-6-2-1-3-7-18/h1-3,6-7,9-11,13-14,21H,4-5,8,12,15-17H2,(H,28,34)(H,31,32)/t21-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid has a molecular weight of 489.53 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-[(8-benzyl-9-oxo-2,3,4,5-tetrahydropyrido[3,4-b]azepine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 57061899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).