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

C38H47N7O5 — CID 515750

IUPACpyridin-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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccc(N)cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C38H47N7O5/c1-26(2)35(44-37(48)45(3)24-31-17-16-30(39)23-41-31)36(47)43-33(20-28-13-8-5-9-14-28)34(46)21-32(19-27-11-6-4-7-12-27)42-38(49)50-25-29-15-10-18-40-22-29/h4-18,22-23,26,32-35,46H,19-21,24-25,39H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t32-,33-,34-,35-/m0/s1
InChIKeyHLBROPWTASFRJN-BBACVFHCSA-N
MW681.84 g/mol
LogP4.24
Rot. Bonds16

About 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

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 (PubChem CID 515750) has the molecular formula C38H47N7O5 and a molecular weight of 681.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepyridin-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
PubChem CID515750
Molecular FormulaC38H47N7O5
Molecular Weight681.84 g/mol
Exact Mass681.36
IUPAC Namepyridin-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
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccc(N)cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C38H47N7O5/c1-26(2)35(44-37(48)45(3)24-31-17-16-30(39)23-41-31)36(47)43-33(20-28-13-8-5-9-14-28)34(46)21-32(19-27-11-6-4-7-12-27)42-38(49)50-25-29-15-10-18-40-22-29/h4-18,22-23,26,32-35,46H,19-21,24-25,39H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t32-,33-,34-,35-/m0/s1
InChIKeyHLBROPWTASFRJN-BBACVFHCSA-N
XLogP4.24
TPSA171.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.84
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
(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
(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
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
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
(4,5-13C2)1,3-thiazol-5-yl(113C)methyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2R)-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 163285298
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57123780
1,3-oxazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 22863018
1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-[[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-4-yl]methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 71749331

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)N(C)Cc1ccc(N)cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1.
What is the InChIKey of 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?
The InChIKey is HLBROPWTASFRJN-BBACVFHCSA-N. The full InChI is InChI=1S/C38H47N7O5/c1-26(2)35(44-37(48)45(3)24-31-17-16-30(39)23-41-31)36(47)43-33(20-28-13-8-5-9-14-28)34(46)21-32(19-27-11-6-4-7-12-27)42-38(49)50-25-29-15-10-18-40-22-29/h4-18,22-23,26,32-35,46H,19-21,24-25,39H2,1-3H3,(H,42,49)(H,43,47)(H,44,48)/t32-,33-,34-,35-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 681.84 g/mol, XLogP of 4.24, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 515750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).