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

C39H53N5O8S — CID 11445619

IUPACmethyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OC)C(C)(C)[S@@](C)=O)C(C)(C)C
InChIInChI=1S/C39H53N5O8S/c1-38(2,3)32(43-36(48)51-6)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)52-7)39(4,5)53(8)50/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?,53-/m1/s1
InChIKeyJNKQEAQRMXQGDT-PZSUUNGNSA-N
MW751.95 g/mol
LogP3.91
Rot. Bonds16

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

methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate (PubChem CID 11445619) has the molecular formula C39H53N5O8S and a molecular weight of 751.95 g/mol. Its IUPAC name is methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate
PubChem CID11445619
Molecular FormulaC39H53N5O8S
Molecular Weight751.95 g/mol
Exact Mass751.36
IUPAC Namemethyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OC)C(C)(C)[S@@](C)=O)C(C)(C)C
InChIInChI=1S/C39H53N5O8S/c1-38(2,3)32(43-36(48)51-6)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)52-7)39(4,5)53(8)50/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?,53-/m1/s1
InChIKeyJNKQEAQRMXQGDT-PZSUUNGNSA-N
XLogP3.91
TPSA185.05 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.95
LogP ≤ 53.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate (CID 11445619) is methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)OC)C(C)(C)[S@@](C)=O)C(C)(C)C.
What is the InChIKey of methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate?
The InChIKey is JNKQEAQRMXQGDT-PZSUUNGNSA-N. The full InChI is InChI=1S/C39H53N5O8S/c1-38(2,3)32(43-36(48)51-6)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)52-7)39(4,5)53(8)50/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?,53-/m1/s1.
What are the key properties of methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate?
methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate has a molecular weight of 751.95 g/mol, XLogP of 3.91, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[[3-hydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3-methyl-3-[(R)-methylsulfinyl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11445619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).