(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide

C32H29N3O4 — CID 67009152

IUPAC(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
SMILESO=C(Cc1cccc2[nH]ccc12)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H29N3O4/c36-31(20-24-10-7-13-29-28(24)18-19-33-29)35-30(22-38-21-23-8-3-1-4-9-23)32(37)34-25-14-16-27(17-15-25)39-26-11-5-2-6-12-26/h1-19,30,33H,20-22H2,(H,34,37)(H,35,36)/t30-/m0/s1
InChIKeyLSPSFZWAMOEWCR-PMERELPUSA-N
MW519.60 g/mol
LogP5.84
Rot. Bonds11

About (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide

(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide (PubChem CID 67009152) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
PubChem CID67009152
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Name(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
SMILESO=C(Cc1cccc2[nH]ccc12)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H29N3O4/c36-31(20-24-10-7-13-29-28(24)18-19-33-29)35-30(22-38-21-23-8-3-1-4-9-23)32(37)34-25-14-16-27(17-15-25)39-26-11-5-2-6-12-26/h1-19,30,33H,20-22H2,(H,34,37)(H,35,36)/t30-/m0/s1
InChIKeyLSPSFZWAMOEWCR-PMERELPUSA-N
XLogP5.84
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chlorophenyl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67009628
2-[[2-(3-bromophenyl)acetyl]amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67009157
2-[[2-(2-hydroxyphenoxy)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 70641256
(2S)-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxy-2-[(2-pyridin-3-ylacetyl)amino]propanamide
CID 67010683
[2-oxo-2-[[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl] acetate
CID 70641269
(3S)-3-hydroxy-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]-3-phenylpropanamide
CID 90323705
2-[(2-chloroacetyl)amino]-N-[4-(4-fluorophenoxy)phenyl]-3-phenylmethoxypropanamide
CID 67010267
3-methyl-N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]pentanamide
CID 70641288
2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67010252
[(Z)-azanidylmethylidene-[2-oxo-2-[[(2S)-1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]amino]ethyl]azaniumyl]azanide
CID 143978875
N-[4-(3-chlorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 67010623
N-[1-oxo-1-(4-phenoxyanilino)-3-phenylmethoxypropan-2-yl]cyclopropanecarboxamide
CID 67009931

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide (CID 67009152) is (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide is O=C(Cc1cccc2[nH]ccc12)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
The InChIKey is LSPSFZWAMOEWCR-PMERELPUSA-N. The full InChI is InChI=1S/C32H29N3O4/c36-31(20-24-10-7-13-29-28(24)18-19-33-29)35-30(22-38-21-23-8-3-1-4-9-23)32(37)34-25-14-16-27(17-15-25)39-26-11-5-2-6-12-26/h1-19,30,33H,20-22H2,(H,34,37)(H,35,36)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide?
(2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide has a molecular weight of 519.60 g/mol, XLogP of 5.84, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1H-indol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide is sourced from PubChem (CID 67009152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).