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

C45H59N7O6S — CID 42625554

IUPACmethyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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](N1CCN(Cc2csc(C)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C45H59N7O6S/c1-29-47-34(28-59-29)27-51-22-23-52(43(51)57)39(45(5,6)7)41(55)49-36(25-30-14-10-9-11-15-30)37(53)26-33(48-40(54)38(44(2,3)4)50-42(56)58-8)24-31-17-19-32(20-18-31)35-16-12-13-21-46-35/h9-21,28,33,36-39,53H,22-27H2,1-8H3,(H,48,54)(H,49,55)(H,50,56)/t33-,36-,37-,38+,39+/m0/s1
InChIKeyMHKZUBDLGHUMSA-WSSOJRPDSA-N
MW826.08 g/mol
LogP6.14
Rot. Bonds16

About methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 42625554) has the molecular formula C45H59N7O6S and a molecular weight of 826.08 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID42625554
Molecular FormulaC45H59N7O6S
Molecular Weight826.08 g/mol
Exact Mass825.42
IUPAC Namemethyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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](N1CCN(Cc2csc(C)n2)C1=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C45H59N7O6S/c1-29-47-34(28-59-29)27-51-22-23-52(43(51)57)39(45(5,6)7)41(55)49-36(25-30-14-10-9-11-15-30)37(53)26-33(48-40(54)38(44(2,3)4)50-42(56)58-8)24-31-17-19-32(20-18-31)35-16-12-13-21-46-35/h9-21,28,33,36-39,53H,22-27H2,1-8H3,(H,48,54)(H,49,55)(H,50,56)/t33-,36-,37-,38+,39+/m0/s1
InChIKeyMHKZUBDLGHUMSA-WSSOJRPDSA-N
XLogP6.14
TPSA166.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.08
LogP ≤ 56.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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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Launch Full Analysis

Related Compounds

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methyl N-[(1S)-1-[[(1S,2S,4S)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[2-(3-pyridyl)thiazol-4-yl]methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
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methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 42626175
(2R)-2-benzyl-N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-N'-methyl-N'-(2-pyridin-2-ylethyl)butanediamide
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(2S)-N-[(2S,3S,4S,5S)-5-[[(2R)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 42625554) is methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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](N1CCN(Cc2csc(C)n2)C1=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MHKZUBDLGHUMSA-WSSOJRPDSA-N. The full InChI is InChI=1S/C45H59N7O6S/c1-29-47-34(28-59-29)27-51-22-23-52(43(51)57)39(45(5,6)7)41(55)49-36(25-30-14-10-9-11-15-30)37(53)26-33(48-40(54)38(44(2,3)4)50-42(56)58-8)24-31-17-19-32(20-18-31)35-16-12-13-21-46-35/h9-21,28,33,36-39,53H,22-27H2,1-8H3,(H,48,54)(H,49,55)(H,50,56)/t33-,36-,37-,38+,39+/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-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)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 826.08 g/mol, XLogP of 6.14, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 42625554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).