(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C37H44N4O7 — CID 515812

IUPAC(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2ccoc2)C(C)C)n1
InChIInChI=1S/C37H44N4O7/c1-25(2)34(41-37(45)48-24-30-16-10-11-26(3)38-30)35(43)40-32(20-28-14-8-5-9-15-28)33(42)21-31(19-27-12-6-4-7-13-27)39-36(44)47-23-29-17-18-46-22-29/h4-18,22,25,31-34,42H,19-21,23-24H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t31-,32-,33-,34-/m0/s1
InChIKeyCEFFMOXWPCMZBI-CUPIEXAXSA-N
MW656.78 g/mol
LogP5.25
Rot. Bonds16

About (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 515812) has the molecular formula C37H44N4O7 and a molecular weight of 656.78 g/mol. Its IUPAC name is (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID515812
Molecular FormulaC37H44N4O7
Molecular Weight656.78 g/mol
Exact Mass656.32
IUPAC Name(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCc1cccc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2ccoc2)C(C)C)n1
InChIInChI=1S/C37H44N4O7/c1-25(2)34(41-37(45)48-24-30-16-10-11-26(3)38-30)35(43)40-32(20-28-14-8-5-9-15-28)33(42)21-31(19-27-12-6-4-7-13-27)39-36(44)47-23-29-17-18-46-22-29/h4-18,22,25,31-34,42H,19-21,23-24H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t31-,32-,33-,34-/m0/s1
InChIKeyCEFFMOXWPCMZBI-CUPIEXAXSA-N
XLogP5.25
TPSA152.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18655544
(5-methoxy-3-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 515744
(2-propan-2-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(1,2-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22862880
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(1,2-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22862861
(2-morpholin-4-yl-1,3-thiazol-4-yl)methyl N-[(2S)-1-[[3-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54233473
1,3-oxazol-5-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[(2-morpholin-4-yl-1,3-thiazol-4-yl)methoxycarbonylamino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 22862863
3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid
CID 18939663
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(6-methyl-3-pyridinyl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 515737
methyl (2S)-2-[[2-[[4-hydroxy-2-methyl-6-phenyl-5-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 21146691
1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
CID 57149858
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 515812) is (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(COC(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2ccoc2)C(C)C)n1.
What is the InChIKey of (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CEFFMOXWPCMZBI-CUPIEXAXSA-N. The full InChI is InChI=1S/C37H44N4O7/c1-25(2)34(41-37(45)48-24-30-16-10-11-26(3)38-30)35(43)40-32(20-28-14-8-5-9-15-28)33(42)21-31(19-27-12-6-4-7-13-27)39-36(44)47-23-29-17-18-46-22-29/h4-18,22,25,31-34,42H,19-21,23-24H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t31-,32-,33-,34-/m0/s1.
What are the key properties of (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 656.78 g/mol, XLogP of 5.25, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 515812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).