pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C37H44N6O6 — CID 515755

IUPACpyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccc(N)nc1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C37H44N6O6/c1-25(2)34(43-37(47)49-24-29-15-16-33(38)40-22-29)35(45)41-30(18-26-10-5-3-6-11-26)20-32(44)31(19-27-12-7-4-8-13-27)42-36(46)48-23-28-14-9-17-39-21-28/h3-17,21-22,25,30-32,34,44H,18-20,23-24H2,1-2H3,(H2,38,40)(H,41,45)(H,42,46)(H,43,47)/t30-,31-,32-,34-/m0/s1
InChIKeyFETJDIXLZFVMEN-SUGCFTRWSA-N
MW668.80 g/mol
LogP4.33
Rot. Bonds16

About pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 515755) has the molecular formula C37H44N6O6 and a molecular weight of 668.80 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID515755
Molecular FormulaC37H44N6O6
Molecular Weight668.80 g/mol
Exact Mass668.33
IUPAC Namepyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccc(N)nc1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C37H44N6O6/c1-25(2)34(43-37(47)49-24-29-15-16-33(38)40-22-29)35(45)41-30(18-26-10-5-3-6-11-26)20-32(44)31(19-27-12-7-4-8-13-27)42-36(46)48-23-28-14-9-17-39-21-28/h3-17,21-22,25,30-32,34,44H,18-20,23-24H2,1-2H3,(H2,38,40)(H,41,45)(H,42,46)(H,43,47)/t30-,31-,32-,34-/m0/s1
InChIKeyFETJDIXLZFVMEN-SUGCFTRWSA-N
XLogP4.33
TPSA177.79 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.80
LogP ≤ 54.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-N-[(2S,3R,5S)-3-hydroxy-5-[(2S)-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamido]-1,6-diphenylhexan-2-yl]-3-methyl-2-{[methyl(pyridin-2-ylmethyl)carbamoyl]amino}butanamide
CID 5327300
2-pyridylmethyl N-[(1S)-1-[[(1S,2R,3R,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate
CID 453562
2-pyridylmethyl N-[(1S)-1-[[(1S,2R,3S,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate
CID 453563
2-pyridylmethyl N-[(1S)-1-[[(1S,2S,3S,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(2-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate
CID 453564
(Hydroxyethyl)urea Isostere deriv. 21
CID 454305
L-Lyxonamide, 2,4,5-trideoxy-4-((3-methyl-1-oxo-2-(((phenylmethoxy)carbonyl)amino)butyl)amino)-N-(2-methyl-1-(((phenylmethyl)amino)carbonyl)propyl)-5-phenyl-2-((2-(2-pyridinyl)ethyl)amino)-, (1(S),4(S))-
CID 460206
(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-(2-pyridinylmethoxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine benzylamide
CID 460228
(2R,3R,4S)-N-(2-(Benzylamino)-4-((N-((benzyloxy)carbonyl)valyl)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-pyridinyl)methylamide
CID 460234
methyl N-[(1S)-1-[[(1R,3S,4S)-3-hydroxy-4-[[(2S)-2-[3-[[6-(1-hydroxy-1-methyl-ethyl)-2-pyridyl]methyl]-2-oxo-imidazolidin-1-yl]-3,3-dimethyl-butanoyl]amino]-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 11228293
3-pyridylmethyl N-[(1S)-1-[[(1S,2R,3R,4S)-1-benzyl-2,3-dihydroxy-4-[[(2S)-3-methyl-2-(3-pyridylmethoxycarbonylamino)butanoyl]amino]-5-phenyl-pentyl]carbamoyl]-2-methyl-propyl]carbamate
CID 471939
2,5,10,13-Tetraazatetradecanediamide, 7-hydroxy-N,N'-dimethyl-3,12-bis(1-methylethyl)-4,11-dioxo-6,9-bis(phenylmethyl)-N,N'-bis(2-pyridinylmethyl)-, (3S,6S,7S,9S,12S)-
CID 452619
3-Pyridinylmethyl (3S,5S,6S,9S)-5-hydroxy-9-(1-methylethyl)-8,11-dioxo-3,6-bis(phenylmethyl)-13-(2-pyridinyl)-12-oxa-2,7,10-triazatridecanoate
CID 461207

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 515755) is pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccc(N)nc1)C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is FETJDIXLZFVMEN-SUGCFTRWSA-N. The full InChI is InChI=1S/C37H44N6O6/c1-25(2)34(43-37(47)49-24-29-15-16-33(38)40-22-29)35(45)41-30(18-26-10-5-3-6-11-26)20-32(44)31(19-27-12-7-4-8-13-27)42-36(46)48-23-28-14-9-17-39-21-28/h3-17,21-22,25,30-32,34,44H,18-20,23-24H2,1-2H3,(H2,38,40)(H,41,45)(H,42,46)(H,43,47)/t30-,31-,32-,34-/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 668.80 g/mol, XLogP of 4.33, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[(6-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 515755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).