(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

C31H39N5O4 — CID 11763303

IUPAC(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cnc[nH]2)CC1
InChIInChI=1S/C31H39N5O4/c1-3-7-28(37)31(23-8-5-4-6-9-23)14-16-36(17-15-31)30(39)27(18-22-10-12-25(40-2)13-11-22)35-29(38)26(32)19-24-20-33-21-34-24/h4-6,8-13,20-21,26-27H,3,7,14-19,32H2,1-2H3,(H,33,34)(H,35,38)/t26-,27+/m0/s1
InChIKeyZQZZWEILEDVQTR-RRPNLBNLSA-N
MW545.68 g/mol
LogP2.95
Rot. Bonds12

About (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 11763303) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID11763303
Molecular FormulaC31H39N5O4
Molecular Weight545.68 g/mol
Exact Mass545.30
IUPAC Name(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide
SMILESCCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cnc[nH]2)CC1
InChIInChI=1S/C31H39N5O4/c1-3-7-28(37)31(23-8-5-4-6-9-23)14-16-36(17-15-31)30(39)27(18-22-10-12-25(40-2)13-11-22)35-29(38)26(32)19-24-20-33-21-34-24/h4-6,8-13,20-21,26-27H,3,7,14-19,32H2,1-2H3,(H,33,34)(H,35,38)/t26-,27+/m0/s1
InChIKeyZQZZWEILEDVQTR-RRPNLBNLSA-N
XLogP2.95
TPSA130.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.68
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide (CID 11763303) is (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cnc[nH]2)CC1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is ZQZZWEILEDVQTR-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H39N5O4/c1-3-7-28(37)31(23-8-5-4-6-9-23)14-16-36(17-15-31)30(39)27(18-22-10-12-25(40-2)13-11-22)35-29(38)26(32)19-24-20-33-21-34-24/h4-6,8-13,20-21,26-27H,3,7,14-19,32H2,1-2H3,(H,33,34)(H,35,38)/t26-,27+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 545.68 g/mol, XLogP of 2.95, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 11763303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).