[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid

C38H51N5O7 — CID 67406655

IUPAC[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCCC(C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)CC
InChIInChI=1S/C38H51N5O7/c1-6-24(3)33(42-37(47)48)36(46)41-31(22-26-13-9-8-10-14-26)32(44)23-29(40-35(45)34(25(4)7-2)43-38(49)50-5)21-27-16-18-28(19-17-27)30-15-11-12-20-39-30/h8-20,24-25,29,31-34,42,44H,6-7,21-23H2,1-5H3,(H,40,45)(H,41,46)(H,43,49)(H,47,48)/t24?,25?,29-,31-,32-,33-,34-/m0/s1
InChIKeyIOTRSGKZGYHJIN-KKAFSRIRSA-N
MW689.85 g/mol
LogP4.71
Rot. Bonds18

About [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 67406655) has the molecular formula C38H51N5O7 and a molecular weight of 689.85 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID67406655
Molecular FormulaC38H51N5O7
Molecular Weight689.85 g/mol
Exact Mass689.38
IUPAC Name[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCCC(C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)CC
InChIInChI=1S/C38H51N5O7/c1-6-24(3)33(42-37(47)48)36(46)41-31(22-26-13-9-8-10-14-26)32(44)23-29(40-35(45)34(25(4)7-2)43-38(49)50-5)21-27-16-18-28(19-17-27)30-15-11-12-20-39-30/h8-20,24-25,29,31-34,42,44H,6-7,21-23H2,1-5H3,(H,40,45)(H,41,46)(H,43,49)(H,47,48)/t24?,25?,29-,31-,32-,33-,34-/m0/s1
InChIKeyIOTRSGKZGYHJIN-KKAFSRIRSA-N
XLogP4.71
TPSA178.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.85
LogP ≤ 54.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid with MolForge

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Related Compounds

[(2S,3R,5S)-3-hydroxy-5-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-2-yl]carbamic acid
CID 67408907
[2-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388145
[2-[[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-1-(methoxycarbonylamino)-2-oxoethyl]carbamic acid
CID 87388146
[(2S,3R,5S)-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid
CID 68793095
methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-hydroxy-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76900954
methyl N-[1-[[4-hydroxy-5-[[3-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 68514638
methyl N-[(2R)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 91534560
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-[[benzyl(methyl)carbamoyl]amino]-3,3-dimethylbutanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86726188
[(2S,3R,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-6-[4-(5-methyl-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]carbamic acid
CID 68792783
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
methyl N-[(2S)-1-[[(2S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(2-methyl-3-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 90733351
[(3S)-4-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl] acetate
CID 67408147

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid (CID 67406655) is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid is CCC(C)[C@H](NC(=O)O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)CC.
What is the InChIKey of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is IOTRSGKZGYHJIN-KKAFSRIRSA-N. The full InChI is InChI=1S/C38H51N5O7/c1-6-24(3)33(42-37(47)48)36(46)41-31(22-26-13-9-8-10-14-26)32(44)23-29(40-35(45)34(25(4)7-2)43-38(49)50-5)21-27-16-18-28(19-17-27)30-15-11-12-20-39-30/h8-20,24-25,29,31-34,42,44H,6-7,21-23H2,1-5H3,(H,40,45)(H,41,46)(H,43,49)(H,47,48)/t24?,25?,29-,31-,32-,33-,34-/m0/s1.
What are the key properties of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid?
[(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 689.85 g/mol, XLogP of 4.71, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 67406655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).