(2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide

C27H32N4O4 — CID 45376240

IUPAC(2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H32N4O4/c32-26(15-22-16-28-19-29-22)31-25(18-34-17-20-7-3-1-4-8-20)27(33)30-21-11-13-24(14-12-21)35-23-9-5-2-6-10-23/h1,3-4,7-8,11-14,16,19,23,25H,2,5-6,9-10,15,17-18H2,(H,28,29)(H,30,33)(H,31,32)/t25-/m0/s1
InChIKeyHXARCIBZLWXGCT-VWLOTQADSA-N
MW476.58 g/mol
LogP4.00
Rot. Bonds11

About (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide

(2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (PubChem CID 45376240) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
PubChem CID45376240
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name(2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
SMILESO=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C27H32N4O4/c32-26(15-22-16-28-19-29-22)31-25(18-34-17-20-7-3-1-4-8-20)27(33)30-21-11-13-24(14-12-21)35-23-9-5-2-6-10-23/h1,3-4,7-8,11-14,16,19,23,25H,2,5-6,9-10,15,17-18H2,(H,28,29)(H,30,33)(H,31,32)/t25-/m0/s1
InChIKeyHXARCIBZLWXGCT-VWLOTQADSA-N
XLogP4.00
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide (CID 45376240) is (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is O=C(Cc1cnc[nH]1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
The InChIKey is HXARCIBZLWXGCT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N4O4/c32-26(15-22-16-28-19-29-22)31-25(18-34-17-20-7-3-1-4-8-20)27(33)30-21-11-13-24(14-12-21)35-23-9-5-2-6-10-23/h1,3-4,7-8,11-14,16,19,23,25H,2,5-6,9-10,15,17-18H2,(H,28,29)(H,30,33)(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide?
(2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide has a molecular weight of 476.58 g/mol, XLogP of 4.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide is sourced from PubChem (CID 45376240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).