(2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

C33H40N2O4 — CID 102313441

IUPAC(2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C33H40N2O4/c1-2-20-39-31-17-12-26(22-28(33(37)38)21-25-10-6-5-7-11-25)23-29(31)24-34-32(36)27-13-15-30(16-14-27)35-18-8-3-4-9-19-35/h5-7,10-17,23,28H,2-4,8-9,18-22,24H2,1H3,(H,34,36)(H,37,38)/t28-/m1/s1
InChIKeyMYAQZDUYOUGKCB-MUUNZHRXSA-N
MW528.69 g/mol
LogP6.27
Rot. Bonds12

About (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid

(2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (PubChem CID 102313441) has the molecular formula C33H40N2O4 and a molecular weight of 528.69 g/mol. Its IUPAC name is (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
PubChem CID102313441
Molecular FormulaC33H40N2O4
Molecular Weight528.69 g/mol
Exact Mass528.30
IUPAC Name(2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid
SMILESCCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C33H40N2O4/c1-2-20-39-31-17-12-26(22-28(33(37)38)21-25-10-6-5-7-11-25)23-29(31)24-34-32(36)27-13-15-30(16-14-27)35-18-8-3-4-9-19-35/h5-7,10-17,23,28H,2-4,8-9,18-22,24H2,1H3,(H,34,36)(H,37,38)/t28-/m1/s1
InChIKeyMYAQZDUYOUGKCB-MUUNZHRXSA-N
XLogP6.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid (CID 102313441) is (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is CCCOc1ccc(C[C@@H](Cc2ccccc2)C(=O)O)cc1CNC(=O)c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
The InChIKey is MYAQZDUYOUGKCB-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H40N2O4/c1-2-20-39-31-17-12-26(22-28(33(37)38)21-25-10-6-5-7-11-25)23-29(31)24-34-32(36)27-13-15-30(16-14-27)35-18-8-3-4-9-19-35/h5-7,10-17,23,28H,2-4,8-9,18-22,24H2,1H3,(H,34,36)(H,37,38)/t28-/m1/s1.
What are the key properties of (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid?
(2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid has a molecular weight of 528.69 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[[4-(azepan-1-yl)benzoyl]amino]methyl]-4-propoxyphenyl]methyl]-3-phenylpropanoic acid is sourced from PubChem (CID 102313441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).