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

C41H50N6O6 — CID 503229

IUPAC(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
SMILESCNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C41H50N6O6/c1-41(2,3)46-40(52)35-24-30(53-29-16-9-6-10-17-29)21-22-47(35)26-36(48)33(23-27-13-7-5-8-14-27)44-39(51)34(25-37(49)42-4)45-38(50)32-20-19-28-15-11-12-18-31(28)43-32/h5-20,30,33-36,48H,21-26H2,1-4H3,(H,42,49)(H,44,51)(H,45,50)(H,46,52)/t30-,33+,34+,35+,36-/m1/s1
InChIKeyGTAUWDBKOCBUJS-FBBBETDXSA-N
MW722.89 g/mol
LogP3.38
Rot. Bonds14

About (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-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]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 503229) has the molecular formula C41H50N6O6 and a molecular weight of 722.89 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]-N'-methyl-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]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
PubChem CID503229
Molecular FormulaC41H50N6O6
Molecular Weight722.89 g/mol
Exact Mass722.38
IUPAC Name(2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
SMILESCNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C41H50N6O6/c1-41(2,3)46-40(52)35-24-30(53-29-16-9-6-10-17-29)21-22-47(35)26-36(48)33(23-27-13-7-5-8-14-27)44-39(51)34(25-37(49)42-4)45-38(50)32-20-19-28-15-11-12-18-31(28)43-32/h5-20,30,33-36,48H,21-26H2,1-4H3,(H,42,49)(H,44,51)(H,45,50)(H,46,52)/t30-,33+,34+,35+,36-/m1/s1
InChIKeyGTAUWDBKOCBUJS-FBBBETDXSA-N
XLogP3.38
TPSA161.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.89
LogP ≤ 53.38
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]-N'-methyl-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]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide (CID 503229) is (2S)-N-[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenoxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-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]-N'-methyl-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]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide is CNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](Oc2ccccc2)C[C@H]1C(=O)NC(C)(C)C.
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]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide?
The InChIKey is GTAUWDBKOCBUJS-FBBBETDXSA-N. The full InChI is InChI=1S/C41H50N6O6/c1-41(2,3)46-40(52)35-24-30(53-29-16-9-6-10-17-29)21-22-47(35)26-36(48)33(23-27-13-7-5-8-14-27)44-39(51)34(25-37(49)42-4)45-38(50)32-20-19-28-15-11-12-18-31(28)43-32/h5-20,30,33-36,48H,21-26H2,1-4H3,(H,42,49)(H,44,51)(H,45,50)(H,46,52)/t30-,33+,34+,35+,36-/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]-N'-methyl-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]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 722.89 g/mol, XLogP of 3.38, 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]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 503229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).