methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate

C39H53N5O9S — CID 11216474

IUPACmethyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C39H53N5O9S/c1-38(2,3)32(43-36(48)52-6)34(46)41-28(22-26-17-19-27(20-18-26)29-16-12-13-21-40-29)24-31(45)30(23-25-14-10-9-11-15-25)42-35(47)33(44-37(49)53-7)39(4,5)54(8,50)51/h9-21,28,30-33,45H,22-24H2,1-8H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t28-,30-,31-,32+,33+/m0/s1
InChIKeyBKVKZWAMAOWUSI-VYIXFUBHSA-N
MW767.95 g/mol
LogP3.57
Rot. Bonds16

About methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 11216474) has the molecular formula C39H53N5O9S and a molecular weight of 767.95 g/mol. Its IUPAC name is methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID11216474
Molecular FormulaC39H53N5O9S
Molecular Weight767.95 g/mol
Exact Mass767.36
IUPAC Namemethyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)S(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C39H53N5O9S/c1-38(2,3)32(43-36(48)52-6)34(46)41-28(22-26-17-19-27(20-18-26)29-16-12-13-21-40-29)24-31(45)30(23-25-14-10-9-11-15-25)42-35(47)33(44-37(49)53-7)39(4,5)54(8,50)51/h9-21,28,30-33,45H,22-24H2,1-8H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t28-,30-,31-,32+,33+/m0/s1
InChIKeyBKVKZWAMAOWUSI-VYIXFUBHSA-N
XLogP3.57
TPSA202.12 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.95
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 11216474) is methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)S(C)(=O)=O)C(C)(C)C.
What is the InChIKey of methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BKVKZWAMAOWUSI-VYIXFUBHSA-N. The full InChI is InChI=1S/C39H53N5O9S/c1-38(2,3)32(43-36(48)52-6)34(46)41-28(22-26-17-19-27(20-18-26)29-16-12-13-21-40-29)24-31(45)30(23-25-14-10-9-11-15-25)42-35(47)33(44-37(49)53-7)39(4,5)54(8,50)51/h9-21,28,30-33,45H,22-24H2,1-8H3,(H,41,46)(H,42,47)(H,43,48)(H,44,49)/t28-,30-,31-,32+,33+/m0/s1.
What are the key properties of methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 767.95 g/mol, XLogP of 3.57, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[[(2S,3S,5S)-3-hydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11216474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).