(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide

C26H32FN5O6 — CID 11882602

IUPAC(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](NC(=O)Nc3cccc(F)c3)CCN2C(=O)[C@H](C)O)C(N)=O)cc1
InChIInChI=1S/C26H32FN5O6/c1-15(33)25(36)32-11-10-19(30-26(37)29-18-5-3-4-17(27)13-18)14-22(32)24(35)31-21(23(28)34)12-16-6-8-20(38-2)9-7-16/h3-9,13,15,19,21-22,33H,10-12,14H2,1-2H3,(H2,28,34)(H,31,35)(H2,29,30,37)/t15-,19-,21-,22-/m0/s1
InChIKeyRXEBVQFQXQBUEB-KXYFNNKZSA-N
MW529.57 g/mol
LogP0.91
Rot. Bonds9

About (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide

(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide (PubChem CID 11882602) has the molecular formula C26H32FN5O6 and a molecular weight of 529.57 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide
PubChem CID11882602
Molecular FormulaC26H32FN5O6
Molecular Weight529.57 g/mol
Exact Mass529.23
IUPAC Name(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide
SMILESCOc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](NC(=O)Nc3cccc(F)c3)CCN2C(=O)[C@H](C)O)C(N)=O)cc1
InChIInChI=1S/C26H32FN5O6/c1-15(33)25(36)32-11-10-19(30-26(37)29-18-5-3-4-17(27)13-18)14-22(32)24(35)31-21(23(28)34)12-16-6-8-20(38-2)9-7-16/h3-9,13,15,19,21-22,33H,10-12,14H2,1-2H3,(H2,28,34)(H,31,35)(H2,29,30,37)/t15-,19-,21-,22-/m0/s1
InChIKeyRXEBVQFQXQBUEB-KXYFNNKZSA-N
XLogP0.91
TPSA163.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide (CID 11882602) is (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide is COc1ccc(C[C@H](NC(=O)[C@@H]2C[C@@H](NC(=O)Nc3cccc(F)c3)CCN2C(=O)[C@H](C)O)C(N)=O)cc1.
What is the InChIKey of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide?
The InChIKey is RXEBVQFQXQBUEB-KXYFNNKZSA-N. The full InChI is InChI=1S/C26H32FN5O6/c1-15(33)25(36)32-11-10-19(30-26(37)29-18-5-3-4-17(27)13-18)14-22(32)24(35)31-21(23(28)34)12-16-6-8-20(38-2)9-7-16/h3-9,13,15,19,21-22,33H,10-12,14H2,1-2H3,(H2,28,34)(H,31,35)(H2,29,30,37)/t15-,19-,21-,22-/m0/s1.
What are the key properties of (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide?
(2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 0.91, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-[(3-fluorophenyl)carbamoylamino]-1-[(2S)-2-hydroxypropanoyl]piperidine-2-carboxamide is sourced from PubChem (CID 11882602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).