[(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

C36H48N4O6 — CID 67408907

IUPAC[(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
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)C(c1ccc(-c2ccccn2)cc1)C(C)(C)C
InChIInChI=1S/C36H48N4O6/c1-7-23(2)32(40-35(45)46-6)33(42)38-29(22-30(41)28(39-34(43)44)21-24-13-9-8-10-14-24)31(36(3,4)5)26-18-16-25(17-19-26)27-15-11-12-20-37-27/h8-20,23,28-32,39,41H,7,21-22H2,1-6H3,(H,38,42)(H,40,45)(H,43,44)/t23-,28-,29-,30+,31?,32-/m0/s1
InChIKeyBRVPRRNFQDIWEG-SQILPPNHSA-N
MW632.80 g/mol
LogP5.76
Rot. Bonds14

About [(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

[(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 (PubChem CID 67408907) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67408907
Molecular FormulaC36H48N4O6
Molecular Weight632.80 g/mol
Exact Mass632.36
IUPAC Name[(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
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)C(c1ccc(-c2ccccn2)cc1)C(C)(C)C
InChIInChI=1S/C36H48N4O6/c1-7-23(2)32(40-35(45)46-6)33(42)38-29(22-30(41)28(39-34(43)44)21-24-13-9-8-10-14-24)31(36(3,4)5)26-18-16-25(17-19-26)27-15-11-12-20-37-27/h8-20,23,28-32,39,41H,7,21-22H2,1-6H3,(H,38,42)(H,40,45)(H,43,44)/t23-,28-,29-,30+,31?,32-/m0/s1
InChIKeyBRVPRRNFQDIWEG-SQILPPNHSA-N
XLogP5.76
TPSA149.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 55.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
methyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67406599
methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 68509613
[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-[[(3S)-3-hydroxy-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59954567
[(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
tert-butyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamate
CID 11605032

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N[C@@H](C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O)C(c1ccc(-c2ccccn2)cc1)C(C)(C)C.
What is the InChIKey of [(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?
The InChIKey is BRVPRRNFQDIWEG-SQILPPNHSA-N. The full InChI is InChI=1S/C36H48N4O6/c1-7-23(2)32(40-35(45)46-6)33(42)38-29(22-30(41)28(39-34(43)44)21-24-13-9-8-10-14-24)31(36(3,4)5)26-18-16-25(17-19-26)27-15-11-12-20-37-27/h8-20,23,28-32,39,41H,7,21-22H2,1-6H3,(H,38,42)(H,40,45)(H,43,44)/t23-,28-,29-,30+,31?,32-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 632.80 g/mol, XLogP of 5.76, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67408907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).