N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate

C46H43N6O7- — CID 57370554

IUPACN-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N(Cc1cccnc1)C(=O)[O-])OCc1cccnc1
InChIInChI=1S/C46H44N6O7/c53-42(40(26-33-15-5-2-6-16-33)50-44(55)38-20-8-10-22-41(38)52(46(57)58)30-34-17-11-23-47-28-34)27-36(25-32-13-3-1-4-14-32)49-43(54)37-19-7-9-21-39(37)51-45(56)59-31-35-18-12-24-48-29-35/h1-24,28-29,36,40,42,53H,25-27,30-31H2,(H,49,54)(H,50,55)(H,51,56)(H,57,58)/p-1/t36-,40-,42-/m0/s1
InChIKeyJTERJFAVHUUJTH-ZDTXTNKLSA-M
MW791.89 g/mol
LogP5.71
Rot. Bonds17

About N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate

N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate (PubChem CID 57370554) has the molecular formula C46H43N6O7- and a molecular weight of 791.89 g/mol. Its IUPAC name is N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate.

Molecular Properties

Compound NameN-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate
PubChem CID57370554
Molecular FormulaC46H43N6O7-
Molecular Weight791.89 g/mol
Exact Mass791.32
IUPAC NameN-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate
SMILESO=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N(Cc1cccnc1)C(=O)[O-])OCc1cccnc1
InChIInChI=1S/C46H44N6O7/c53-42(40(26-33-15-5-2-6-16-33)50-44(55)38-20-8-10-22-41(38)52(46(57)58)30-34-17-11-23-47-28-34)27-36(25-32-13-3-1-4-14-32)49-43(54)37-19-7-9-21-39(37)51-45(56)59-31-35-18-12-24-48-29-35/h1-24,28-29,36,40,42,53H,25-27,30-31H2,(H,49,54)(H,50,55)(H,51,56)(H,57,58)/p-1/t36-,40-,42-/m0/s1
InChIKeyJTERJFAVHUUJTH-ZDTXTNKLSA-M
XLogP5.71
TPSA185.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.89
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate with MolForge

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Related Compounds

pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57123780
N-[2-[[(2S,4S,5S)-5-[(4-aminobenzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]-N-(pyridin-2-ylmethyl)carbamate
CID 57365924
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15234551
pyridin-2-ylmethyl N-[2-[[5-[[2-(ethoxycarbonylamino)-3-methylpentanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamoyl]phenyl]carbamate
CID 20978795
2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate
CID 67725656
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
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
(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
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76902533
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
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
1,2-oxazol-4-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-(1,2-oxazol-4-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
CID 57149858

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate?
The IUPAC name of N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate (CID 57370554) is N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate.
What is the SMILES notation for N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate?
The canonical SMILES for N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate is O=C(Nc1ccccc1C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1N(Cc1cccnc1)C(=O)[O-])OCc1cccnc1.
What is the InChIKey of N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate?
The InChIKey is JTERJFAVHUUJTH-ZDTXTNKLSA-M. The full InChI is InChI=1S/C46H44N6O7/c53-42(40(26-33-15-5-2-6-16-33)50-44(55)38-20-8-10-22-41(38)52(46(57)58)30-34-17-11-23-47-28-34)27-36(25-32-13-3-1-4-14-32)49-43(54)37-19-7-9-21-39(37)51-45(56)59-31-35-18-12-24-48-29-35/h1-24,28-29,36,40,42,53H,25-27,30-31H2,(H,49,54)(H,50,55)(H,51,56)(H,57,58)/p-1/t36-,40-,42-/m0/s1.
What are the key properties of N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate?
N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate has a molecular weight of 791.89 g/mol, XLogP of 5.71, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-[[2-(pyridin-3-ylmethoxycarbonylamino)benzoyl]amino]hexan-2-yl]carbamoyl]phenyl]-N-(pyridin-3-ylmethyl)carbamate is sourced from PubChem (CID 57370554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).