pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C36H48N4O6 — CID 57340693

IUPACpyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccn1
InChIInChI=1S/C36H48N4O6/c1-25(2)32(40(6)35(44)45-24-28-19-13-14-20-37-28)33(42)39-30(22-27-17-11-8-12-18-27)31(41)23-29(21-26-15-9-7-10-16-26)38-34(43)46-36(3,4)5/h7-20,25,29-32,41H,21-24H2,1-6H3,(H,38,43)(H,39,42)/t29-,30-,31-,32-/m0/s1
InChIKeyPSTZLLIJFUSADP-YDPTYEFTSA-N
MW632.80 g/mol
LogP5.29
Rot. Bonds14

About pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 57340693) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
PubChem CID57340693
Molecular FormulaC36H48N4O6
Molecular Weight632.80 g/mol
Exact Mass632.36
IUPAC Namepyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccn1
InChIInChI=1S/C36H48N4O6/c1-25(2)32(40(6)35(44)45-24-28-19-13-14-20-37-28)33(42)39-30(22-27-17-11-8-12-18-27)31(41)23-29(21-26-15-9-7-10-16-26)38-34(43)46-36(3,4)5/h7-20,25,29-32,41H,21-24H2,1-6H3,(H,38,43)(H,39,42)/t29-,30-,31-,32-/m0/s1
InChIKeyPSTZLLIJFUSADP-YDPTYEFTSA-N
XLogP5.29
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 57340693) is pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccn1.
What is the InChIKey of pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is PSTZLLIJFUSADP-YDPTYEFTSA-N. The full InChI is InChI=1S/C36H48N4O6/c1-25(2)32(40(6)35(44)45-24-28-19-13-14-20-37-28)33(42)39-30(22-27-17-11-8-12-18-27)31(41)23-29(21-26-15-9-7-10-16-26)38-34(43)46-36(3,4)5/h7-20,25,29-32,41H,21-24H2,1-6H3,(H,38,43)(H,39,42)/t29-,30-,31-,32-/m0/s1.
What are the key properties of pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 632.80 g/mol, XLogP of 5.29, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 57340693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).