N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide

C31H38N2O3 — CID 91026852

IUPACN-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide
SMILESNC(=O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C31H38N2O3/c32-30(34)22-19-28(33-31(35)16-10-2-1-5-11-25-12-6-3-7-13-25)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H2,32,34)(H,33,35)/t28-/m0/s1
InChIKeyHXGKORFRDDRIBT-NDEPHWFRSA-N
MW486.66 g/mol
LogP5.75
Rot. Bonds16

About N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide

N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide (PubChem CID 91026852) has the molecular formula C31H38N2O3 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide.

Molecular Properties

Compound NameN-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide
PubChem CID91026852
Molecular FormulaC31H38N2O3
Molecular Weight486.66 g/mol
Exact Mass486.29
IUPAC NameN-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide
SMILESNC(=O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1
InChIInChI=1S/C31H38N2O3/c32-30(34)22-19-28(33-31(35)16-10-2-1-5-11-25-12-6-3-7-13-25)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H2,32,34)(H,33,35)/t28-/m0/s1
InChIKeyHXGKORFRDDRIBT-NDEPHWFRSA-N
XLogP5.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid
CID 58929433
(4R)-4-[(2-phenylacetyl)amino]-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 159786241
6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one
CID 19381349
5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
CID 139921983
11-phenoxy-N-(1-phenyl-3-sulfanylpropan-2-yl)undecanamide
CID 18466550
(2S)-2-amino-6-phenyl-1-(4-phenylmethoxyphenyl)hexan-3-one;hydrochloride
CID 67808775
(4R)-6-(4-phenoxyphenyl)-4-(7-pyridin-3-ylheptanoylamino)hexanoic acid
CID 69413790
12-amino-N-[1-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]dodecanamide
CID 142019154
2-(4-phenylmethoxyphenyl)pentanediamide
CID 20546418
methyl (4S)-4-[4-(4-methylsulfonylphenoxy)butanoylamino]-5-phenylpentanoate
CID 97251004
benzyl N-[(2S)-4-amino-3,4-dioxo-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 11339458

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide?
The IUPAC name of N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide (CID 91026852) is N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide.
What is the SMILES notation for N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide?
The canonical SMILES for N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide is NC(=O)CC[C@@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1.
What is the InChIKey of N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide?
The InChIKey is HXGKORFRDDRIBT-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N2O3/c32-30(34)22-19-28(33-31(35)16-10-2-1-5-11-25-12-6-3-7-13-25)23-26-17-20-29(21-18-26)36-24-27-14-8-4-9-15-27/h3-4,6-9,12-15,17-18,20-21,28H,1-2,5,10-11,16,19,22-24H2,(H2,32,34)(H,33,35)/t28-/m0/s1.
What are the key properties of N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide?
N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide has a molecular weight of 486.66 g/mol, XLogP of 5.75, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-amino-5-oxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]-7-phenylheptanamide is sourced from PubChem (CID 91026852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).