pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C39H53N5O5 — CID 503192

IUPACpyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](c2ccccc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C39H53N5O5/c1-6-27(2)35(42-38(48)49-26-31-19-13-14-21-40-31)37(47)41-32(23-28-15-9-7-10-16-28)34(45)25-44-22-20-30(29-17-11-8-12-18-29)24-33(44)36(46)43-39(3,4)5/h7-19,21,27,30,32-35,45H,6,20,22-26H2,1-5H3,(H,41,47)(H,42,48)(H,43,46)/t27-,30+,32-,33-,34+,35-/m0/s1
InChIKeyVYERRBWHEUGMQL-WHBRBTLESA-N
MW671.88 g/mol
LogP4.97
Rot. Bonds14

About pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 503192) has the molecular formula C39H53N5O5 and a molecular weight of 671.88 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID503192
Molecular FormulaC39H53N5O5
Molecular Weight671.88 g/mol
Exact Mass671.40
IUPAC Namepyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](c2ccccc2)C[C@H]1C(=O)NC(C)(C)C
InChIInChI=1S/C39H53N5O5/c1-6-27(2)35(42-38(48)49-26-31-19-13-14-21-40-31)37(47)41-32(23-28-15-9-7-10-16-28)34(45)25-44-22-20-30(29-17-11-8-12-18-29)24-33(44)36(46)43-39(3,4)5/h7-19,21,27,30,32-35,45H,6,20,22-26H2,1-5H3,(H,41,47)(H,42,48)(H,43,46)/t27-,30+,32-,33-,34+,35-/m0/s1
InChIKeyVYERRBWHEUGMQL-WHBRBTLESA-N
XLogP4.97
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.88
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 503192) is pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](c2ccccc2)C[C@H]1C(=O)NC(C)(C)C.
What is the InChIKey of pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VYERRBWHEUGMQL-WHBRBTLESA-N. The full InChI is InChI=1S/C39H53N5O5/c1-6-27(2)35(42-38(48)49-26-31-19-13-14-21-40-31)37(47)41-32(23-28-15-9-7-10-16-28)34(45)25-44-22-20-30(29-17-11-8-12-18-29)24-33(44)36(46)43-39(3,4)5/h7-19,21,27,30,32-35,45H,6,20,22-26H2,1-5H3,(H,41,47)(H,42,48)(H,43,46)/t27-,30+,32-,33-,34+,35-/m0/s1.
What are the key properties of pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 671.88 g/mol, XLogP of 4.97, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[(2S,3S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-phenylpiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 503192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).