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

C39H48N6O5 — CID 515737

IUPACpyridin-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
SMILESCc1ccc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cn1
InChIInChI=1S/C39H48N6O5/c1-27(2)36(44-38(48)45(4)25-31-18-17-28(3)41-24-31)37(47)43-34(21-30-14-9-6-10-15-30)35(46)22-33(20-29-12-7-5-8-13-29)42-39(49)50-26-32-16-11-19-40-23-32/h5-19,23-24,27,33-36,46H,20-22,25-26H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t33-,34-,35-,36-/m0/s1
InChIKeyBUGVUVBZHZLJSV-ZYADHFCISA-N
MW680.85 g/mol
LogP4.97
Rot. Bonds16

About 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

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 (PubChem CID 515737) has the molecular formula C39H48N6O5 and a molecular weight of 680.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepyridin-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
PubChem CID515737
Molecular FormulaC39H48N6O5
Molecular Weight680.85 g/mol
Exact Mass680.37
IUPAC Namepyridin-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
SMILESCc1ccc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cn1
InChIInChI=1S/C39H48N6O5/c1-27(2)36(44-38(48)45(4)25-31-18-17-28(3)41-24-31)37(47)43-34(21-30-14-9-6-10-15-30)35(46)22-33(20-29-12-7-5-8-13-29)42-39(49)50-26-32-16-11-19-40-23-32/h5-19,23-24,27,33-36,46H,20-22,25-26H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t33-,34-,35-,36-/m0/s1
InChIKeyBUGVUVBZHZLJSV-ZYADHFCISA-N
XLogP4.97
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.85
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[(5-amino-2-pyridinyl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 515750
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655598
pyridin-3-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655512
(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
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
(2R)-N-[(2S,4R,5S)-4-hydroxy-5-[[(2R)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 100948701
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
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57123780
2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate
CID 67725656
methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate
CID 70057092
1,3-thiazol-5-ylmethyl N-[(2S,3S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 135172324
1,3-thiazol-5-ylmethyl N-[(3R)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 75124049

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)C[C@H](Cc2ccccc2)NC(=O)OCc2cccnc2)C(C)C)cn1.
What is the InChIKey of 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?
The InChIKey is BUGVUVBZHZLJSV-ZYADHFCISA-N. The full InChI is InChI=1S/C39H48N6O5/c1-27(2)36(44-38(48)45(4)25-31-18-17-28(3)41-24-31)37(47)43-34(21-30-14-9-6-10-15-30)35(46)22-33(20-29-12-7-5-8-13-29)42-39(49)50-26-32-16-11-19-40-23-32/h5-19,23-24,27,33-36,46H,20-22,25-26H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/t33-,34-,35-,36-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 680.85 g/mol, XLogP of 4.97, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 515737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).