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

C36H48N4O7S — CID 11433899

IUPACmethyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-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](C)CS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C36H48N4O7S/c1-24(23-48(6,45)46)33(42)39-30(21-25-12-8-7-9-13-25)31(41)22-28(38-34(43)32(36(2,3)4)40-35(44)47-5)20-26-15-17-27(18-16-26)29-14-10-11-19-37-29/h7-19,24,28,30-32,41H,20-23H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/t24-,28+,30+,31+,32-/m1/s1
InChIKeyGGGZGUHQPATCIE-LKOXPMCNSA-N
MW680.87 g/mol
LogP3.71
Rot. Bonds15

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

methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11433899) has the molecular formula C36H48N4O7S and a molecular weight of 680.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID11433899
Molecular FormulaC36H48N4O7S
Molecular Weight680.87 g/mol
Exact Mass680.32
IUPAC Namemethyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-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](C)CS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C36H48N4O7S/c1-24(23-48(6,45)46)33(42)39-30(21-25-12-8-7-9-13-25)31(41)22-28(38-34(43)32(36(2,3)4)40-35(44)47-5)20-26-15-17-27(18-16-26)29-14-10-11-19-37-29/h7-19,24,28,30-32,41H,20-23H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/t24-,28+,30+,31+,32-/m1/s1
InChIKeyGGGZGUHQPATCIE-LKOXPMCNSA-N
XLogP3.71
TPSA163.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.87
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11433899) is methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-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](C)CS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is GGGZGUHQPATCIE-LKOXPMCNSA-N. The full InChI is InChI=1S/C36H48N4O7S/c1-24(23-48(6,45)46)33(42)39-30(21-25-12-8-7-9-13-25)31(41)22-28(38-34(43)32(36(2,3)4)40-35(44)47-5)20-26-15-17-27(18-16-26)29-14-10-11-19-37-29/h7-19,24,28,30-32,41H,20-23H2,1-6H3,(H,38,43)(H,39,42)(H,40,44)/t24-,28+,30+,31+,32-/m1/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 680.87 g/mol, XLogP of 3.71, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-5-[[(2S)-2-methyl-3-methylsulfonylpropanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11433899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).