(2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide

C27H38N2O4 — CID 28839964

IUPAC(2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide
SMILESC[C@H](Oc1ccccc1)C(=O)NCCCCCCCCCNC(=O)[C@H](C)Oc1ccccc1
InChIInChI=1S/C27H38N2O4/c1-22(32-24-16-10-8-11-17-24)26(30)28-20-14-6-4-3-5-7-15-21-29-27(31)23(2)33-25-18-12-9-13-19-25/h8-13,16-19,22-23H,3-7,14-15,20-21H2,1-2H3,(H,28,30)(H,29,31)/t22-,23-/m0/s1
InChIKeyJOHOCDJJVKPRPH-GOTSBHOMSA-N
MW454.61 g/mol
LogP4.88
Rot. Bonds16

About (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide

(2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide (PubChem CID 28839964) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide.

Molecular Properties

Compound Name(2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide
PubChem CID28839964
Molecular FormulaC27H38N2O4
Molecular Weight454.61 g/mol
Exact Mass454.28
IUPAC Name(2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide
SMILESC[C@H](Oc1ccccc1)C(=O)NCCCCCCCCCNC(=O)[C@H](C)Oc1ccccc1
InChIInChI=1S/C27H38N2O4/c1-22(32-24-16-10-8-11-17-24)26(30)28-20-14-6-4-3-5-7-15-21-29-27(31)23(2)33-25-18-12-9-13-19-25/h8-13,16-19,22-23H,3-7,14-15,20-21H2,1-2H3,(H,28,30)(H,29,31)/t22-,23-/m0/s1
InChIKeyJOHOCDJJVKPRPH-GOTSBHOMSA-N
XLogP4.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.61
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-hydroxyhexyl)-2-phenoxypropanamide
CID 103919352
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405
(2R)-2-phenoxy-N-(3-propan-2-yloxypropyl)propanamide
CID 2227382
N-[2-(methylamino)ethyl]-2-phenoxypropanamide
CID 119503949
3-(2-phenoxypropanoylamino)propanoic acid
CID 43092387
N-(5-hydroxy-4-methylpentyl)-2-phenoxypropanamide
CID 103861668
N-ethyl-2-phenoxypropanamide
CID 4282518
(2S)-N-(2-methoxyethyl)-2-phenoxypropanamide
CID 2162450
2-phenoxy-N-[8-(2-phenoxybutanoylamino)octyl]butanamide
CID 3440313
N-[(2-hydroxyphenyl)methyl]-2-phenoxypropanamide
CID 60607631
(2R)-2-phenoxy-N-(2-phenylsulfanylethyl)propanamide
CID 31790666
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
CID 43238400

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide?
The IUPAC name of (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide (CID 28839964) is (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide.
What is the SMILES notation for (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide?
The canonical SMILES for (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide is C[C@H](Oc1ccccc1)C(=O)NCCCCCCCCCNC(=O)[C@H](C)Oc1ccccc1.
What is the InChIKey of (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide?
The InChIKey is JOHOCDJJVKPRPH-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-22(32-24-16-10-8-11-17-24)26(30)28-20-14-6-4-3-5-7-15-21-29-27(31)23(2)33-25-18-12-9-13-19-25/h8-13,16-19,22-23H,3-7,14-15,20-21H2,1-2H3,(H,28,30)(H,29,31)/t22-,23-/m0/s1.
What are the key properties of (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide?
(2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide has a molecular weight of 454.61 g/mol, XLogP of 4.88, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide is sourced from PubChem (CID 28839964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).