(2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide

C30H28N2O5S — CID 1352725

IUPAC(2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H28N2O5S/c1-21(36-25-9-5-3-6-10-25)29(33)31-23-13-17-27(18-14-23)38(35)28-19-15-24(16-20-28)32-30(34)22(2)37-26-11-7-4-8-12-26/h3-22H,1-2H3,(H,31,33)(H,32,34)/t21-,22-/m1/s1
InChIKeyQYVANCFTCNGKCQ-FGZHOGPDSA-N
MW528.63 g/mol
LogP5.67
Rot. Bonds10

About (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide

(2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide (PubChem CID 1352725) has the molecular formula C30H28N2O5S and a molecular weight of 528.63 g/mol. Its IUPAC name is (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide
PubChem CID1352725
Molecular FormulaC30H28N2O5S
Molecular Weight528.63 g/mol
Exact Mass528.17
IUPAC Name(2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide
SMILESC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)cc1
InChIInChI=1S/C30H28N2O5S/c1-21(36-25-9-5-3-6-10-25)29(33)31-23-13-17-27(18-14-23)38(35)28-19-15-24(16-20-28)32-30(34)22(2)37-26-11-7-4-8-12-26/h3-22H,1-2H3,(H,31,33)(H,32,34)/t21-,22-/m1/s1
InChIKeyQYVANCFTCNGKCQ-FGZHOGPDSA-N
XLogP5.67
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-2-phenoxypropanamide
CID 2897872
2-methyl-N-[4-[[(2S)-2-phenoxypropanoyl]amino]phenyl]propanamide
CID 40976571
N-(4-methylphenyl)-2-phenoxypropanamide
CID 4639701
4-[[(2S)-2-phenoxypropanoyl]amino]benzoic acid
CID 1365740
(2S)-2-phenoxy-N-pyridin-4-ylpropanamide
CID 670007
2-(4-methoxyphenoxy)-N-(4-phenoxyphenyl)propanamide
CID 2952537
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
2-(4-bromophenoxy)-N-(4-phenoxyphenyl)propanamide
CID 18837977
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
2-[4-(2-phenoxypropanoylamino)phenoxy]acetic acid
CID 2898320
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640
N,N-diethyl-4-[[(2S)-2-phenoxypropanoyl]amino]benzamide
CID 8503969

Frequently Asked Questions

What is the IUPAC name of (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide?
The IUPAC name of (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide (CID 1352725) is (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide.
What is the SMILES notation for (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide?
The canonical SMILES for (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide is C[C@@H](Oc1ccccc1)C(=O)Nc1ccc(S(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3)cc2)cc1.
What is the InChIKey of (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide?
The InChIKey is QYVANCFTCNGKCQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H28N2O5S/c1-21(36-25-9-5-3-6-10-25)29(33)31-23-13-17-27(18-14-23)38(35)28-19-15-24(16-20-28)32-30(34)22(2)37-26-11-7-4-8-12-26/h3-22H,1-2H3,(H,31,33)(H,32,34)/t21-,22-/m1/s1.
What are the key properties of (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide?
(2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide has a molecular weight of 528.63 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-phenoxy-N-[4-[4-[[(2R)-2-phenoxypropanoyl]amino]phenyl]sulfinylphenyl]propanamide is sourced from PubChem (CID 1352725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).