(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

C40H48N6O6 — CID 503186

IUPAC(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C40H48N6O6/c1-40(2,3)45-39(51)34-23-29(52-28-15-8-5-9-16-28)20-21-46(34)25-35(47)32(22-26-12-6-4-7-13-26)43-38(50)33(24-36(41)48)44-37(49)31-19-18-27-14-10-11-17-30(27)42-31/h4-19,29,32-35,47H,20-25H2,1-3H3,(H2,41,48)(H,43,50)(H,44,49)(H,45,51)/t29-,32+,33+,34+,35-/m1/s1
InChIKeyMYAWRTOQHVPVFM-BTWQBLKXSA-N
MW708.86 g/mol
LogP3.12
Rot. Bonds14

About (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 503186) has the molecular formula C40H48N6O6 and a molecular weight of 708.86 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
PubChem CID503186
Molecular FormulaC40H48N6O6
Molecular Weight708.86 g/mol
Exact Mass708.36
IUPAC Name(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESCC(C)(C)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C40H48N6O6/c1-40(2,3)45-39(51)34-23-29(52-28-15-8-5-9-16-28)20-21-46(34)25-35(47)32(22-26-12-6-4-7-13-26)43-38(50)33(24-36(41)48)44-37(49)31-19-18-27-14-10-11-17-30(27)42-31/h4-19,29,32-35,47H,20-25H2,1-3H3,(H2,41,48)(H,43,50)(H,44,49)(H,45,51)/t29-,32+,33+,34+,35-/m1/s1
InChIKeyMYAWRTOQHVPVFM-BTWQBLKXSA-N
XLogP3.12
TPSA175.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.86
LogP ≤ 53.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The IUPAC name of (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (CID 503186) is (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The canonical SMILES for (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is CC(C)(C)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The InChIKey is MYAWRTOQHVPVFM-BTWQBLKXSA-N. The full InChI is InChI=1S/C40H48N6O6/c1-40(2,3)45-39(51)34-23-29(52-28-15-8-5-9-16-28)20-21-46(34)25-35(47)32(22-26-12-6-4-7-13-26)43-38(50)33(24-36(41)48)44-37(49)31-19-18-27-14-10-11-17-30(27)42-31/h4-19,29,32-35,47H,20-25H2,1-3H3,(H2,41,48)(H,43,50)(H,44,49)(H,45,51)/t29-,32+,33+,34+,35-/m1/s1.
What are the key properties of (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 708.86 g/mol, XLogP of 3.12, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 503186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).