(4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid

C30H36N2O4 — CID 69413790

IUPAC(4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid
SMILESO=C(O)CC[C@@H](CCc1ccc(Oc2ccccc2)cc1)NC(=O)CCCCCCc1cccnc1
InChIInChI=1S/C30H36N2O4/c33-29(13-7-2-1-4-9-25-10-8-22-31-23-25)32-26(18-21-30(34)35)17-14-24-15-19-28(20-16-24)36-27-11-5-3-6-12-27/h3,5-6,8,10-12,15-16,19-20,22-23,26H,1-2,4,7,9,13-14,17-18,21H2,(H,32,33)(H,34,35)/t26-/m1/s1
InChIKeyYVQCQYPGKCNAQA-AREMUKBSSA-N
MW488.63 g/mol
LogP6.35
Rot. Bonds16

About (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid

(4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid (PubChem CID 69413790) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid.

Molecular Properties

Compound Name(4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid
PubChem CID69413790
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name(4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid
SMILESO=C(O)CC[C@@H](CCc1ccc(Oc2ccccc2)cc1)NC(=O)CCCCCCc1cccnc1
InChIInChI=1S/C30H36N2O4/c33-29(13-7-2-1-4-9-25-10-8-22-31-23-25)32-26(18-21-30(34)35)17-14-24-15-19-28(20-16-24)36-27-11-5-3-6-12-27/h3,5-6,8,10-12,15-16,19-20,22-23,26H,1-2,4,7,9,13-14,17-18,21H2,(H,32,33)(H,34,35)/t26-/m1/s1
InChIKeyYVQCQYPGKCNAQA-AREMUKBSSA-N
XLogP6.35
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid with MolForge

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Related Compounds

N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide
CID 91026852
2-amino-N-(1,7-diphenylheptan-4-yl)-3-pyridin-3-ylpropanamide
CID 18727468
N-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-4-pyridin-3-ylbutanamide
CID 110626074
N-methyl-6-phenyl-1-pyridin-3-ylhexan-3-amine
CID 105139816
5-(4-methoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]pentanamide
CID 94661779
N-(2-phenylethyl)-4-pyridin-3-ylbutanamide
CID 110410890
(4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid
CID 58929433
1-pyridin-3-ylheptan-4-ylcarbamic acid
CID 22155280
3-(3-carboxypropanoylamino)-5-phenylpentanoic acid
CID 57140323
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid?
The IUPAC name of (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid (CID 69413790) is (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid.
What is the SMILES notation for (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid?
The canonical SMILES for (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid is O=C(O)CC[C@@H](CCc1ccc(Oc2ccccc2)cc1)NC(=O)CCCCCCc1cccnc1.
What is the InChIKey of (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid?
The InChIKey is YVQCQYPGKCNAQA-AREMUKBSSA-N. The full InChI is InChI=1S/C30H36N2O4/c33-29(13-7-2-1-4-9-25-10-8-22-31-23-25)32-26(18-21-30(34)35)17-14-24-15-19-28(20-16-24)36-27-11-5-3-6-12-27/h3,5-6,8,10-12,15-16,19-20,22-23,26H,1-2,4,7,9,13-14,17-18,21H2,(H,32,33)(H,34,35)/t26-/m1/s1.
What are the key properties of (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid?
(4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid has a molecular weight of 488.63 g/mol, XLogP of 6.35, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid is sourced from PubChem (CID 69413790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).