pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C37H45N7O5 — CID 515809

IUPACpyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncnc1
InChIInChI=1S/C37H45N7O5/c1-26(2)34(43-36(47)44(3)23-30-16-10-11-17-40-30)35(46)42-32(19-28-14-8-5-9-15-28)33(45)20-31(18-27-12-6-4-7-13-27)41-37(48)49-24-29-21-38-25-39-22-29/h4-17,21-22,25-26,31-34,45H,18-20,23-24H2,1-3H3,(H,41,48)(H,42,46)(H,43,47)/t31-,32-,33-,34-/m0/s1
InChIKeyINNKYOJPFHTURR-CUPIEXAXSA-N
MW667.81 g/mol
LogP4.05
Rot. Bonds16

About pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 515809) has the molecular formula C37H45N7O5 and a molecular weight of 667.81 g/mol. Its IUPAC name is pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namepyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID515809
Molecular FormulaC37H45N7O5
Molecular Weight667.81 g/mol
Exact Mass667.35
IUPAC Namepyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncnc1
InChIInChI=1S/C37H45N7O5/c1-26(2)34(43-36(47)44(3)23-30-16-10-11-17-40-30)35(46)42-32(19-28-14-8-5-9-15-28)33(45)20-31(18-27-12-6-4-7-13-27)41-37(48)49-24-29-21-38-25-39-22-29/h4-17,21-22,25-26,31-34,45H,18-20,23-24H2,1-3H3,(H,41,48)(H,42,46)(H,43,47)/t31-,32-,33-,34-/m0/s1
InChIKeyINNKYOJPFHTURR-CUPIEXAXSA-N
XLogP4.05
TPSA158.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.81
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 515809) is pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cncnc1.
What is the InChIKey of pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is INNKYOJPFHTURR-CUPIEXAXSA-N. The full InChI is InChI=1S/C37H45N7O5/c1-26(2)34(43-36(47)44(3)23-30-16-10-11-17-40-30)35(46)42-32(19-28-14-8-5-9-15-28)33(45)20-31(18-27-12-6-4-7-13-27)41-37(48)49-24-29-21-38-25-39-22-29/h4-17,21-22,25-26,31-34,45H,18-20,23-24H2,1-3H3,(H,41,48)(H,42,46)(H,43,47)/t31-,32-,33-,34-/m0/s1.
What are the key properties of pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 667.81 g/mol, XLogP of 4.05, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 515809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).