(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide

C26H30N4O3 — CID 162651966

IUPAC(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide
SMILESC[C@H](C(=O)N[C@@H](C(=O)NCc1ncc[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIInChI=1S/C26H30N4O3/c1-18(20-8-3-2-4-9-20)25(31)30-24(26(32)29-16-23-27-14-15-28-23)21-10-12-22(13-11-21)33-17-19-6-5-7-19/h2-4,8-15,18-19,24H,5-7,16-17H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t18-,24+/m0/s1
InChIKeyHTPBZVZTJWZQPM-MHECFPHRSA-N
MW446.55 g/mol
LogP3.87
Rot. Bonds10

About (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide

(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide (PubChem CID 162651966) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide
PubChem CID162651966
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide
SMILESC[C@H](C(=O)N[C@@H](C(=O)NCc1ncc[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIInChI=1S/C26H30N4O3/c1-18(20-8-3-2-4-9-20)25(31)30-24(26(32)29-16-23-27-14-15-28-23)21-10-12-22(13-11-21)33-17-19-6-5-7-19/h2-4,8-15,18-19,24H,5-7,16-17H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t18-,24+/m0/s1
InChIKeyHTPBZVZTJWZQPM-MHECFPHRSA-N
XLogP3.87
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide (CID 162651966) is (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide is C[C@H](C(=O)N[C@@H](C(=O)NCc1ncc[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide?
The InChIKey is HTPBZVZTJWZQPM-MHECFPHRSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18(20-8-3-2-4-9-20)25(31)30-24(26(32)29-16-23-27-14-15-28-23)21-10-12-22(13-11-21)33-17-19-6-5-7-19/h2-4,8-15,18-19,24H,5-7,16-17H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t18-,24+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide?
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide has a molecular weight of 446.55 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]-2-phenylpropanamide is sourced from PubChem (CID 162651966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).