(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide

C40H50N6O4 — CID 67407217

IUPAC(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide
SMILESCOc1cccc(-c2ccc(C[C@H](N)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N3CCN(Cc4cccc(C)n4)C3=O)C(C)(C)C)cc2)n1
InChIInChI=1S/C40H50N6O4/c1-27-11-9-14-32(42-27)26-45-21-22-46(39(45)49)37(40(2,3)4)38(48)44-34(24-28-12-7-6-8-13-28)35(47)25-31(41)23-29-17-19-30(20-18-29)33-15-10-16-36(43-33)50-5/h6-20,31,34-35,37,47H,21-26,41H2,1-5H3,(H,44,48)/t31-,34-,35-,37+/m0/s1
InChIKeyCHKIYCVDDRGCBR-DGLZSUGQSA-N
MW678.88 g/mol
LogP5.16
Rot. Bonds14

About (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide

(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide (PubChem CID 67407217) has the molecular formula C40H50N6O4 and a molecular weight of 678.88 g/mol. Its IUPAC name is (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide
PubChem CID67407217
Molecular FormulaC40H50N6O4
Molecular Weight678.88 g/mol
Exact Mass678.39
IUPAC Name(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide
SMILESCOc1cccc(-c2ccc(C[C@H](N)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N3CCN(Cc4cccc(C)n4)C3=O)C(C)(C)C)cc2)n1
InChIInChI=1S/C40H50N6O4/c1-27-11-9-14-32(42-27)26-45-21-22-46(39(45)49)37(40(2,3)4)38(48)44-34(24-28-12-7-6-8-13-28)35(47)25-31(41)23-29-17-19-30(20-18-29)33-15-10-16-36(43-33)50-5/h6-20,31,34-35,37,47H,21-26,41H2,1-5H3,(H,44,48)/t31-,34-,35-,37+/m0/s1
InChIKeyCHKIYCVDDRGCBR-DGLZSUGQSA-N
XLogP5.16
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.88
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 68510578
methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 91566627
[(2S)-1-[[(2S,3R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68793572
[(2S)-1-[[(2S,4R,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)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]carbamic acid
CID 68795507
methyl N-[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-4-hydroxy-1-[4-(5-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 91404817
tert-butyl-[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanoyl]amino]-3-hydroxy-1-phenyl-6-(4-pyridin-2-ylphenyl)hexan-2-yl]carbamic acid
CID 68513794
[(2S)-1-[[(2R,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]pentanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67407804
[(2S)-1-[[(2R,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[6-(2-phosphonooxypropan-2-yl)-2-pyridinyl]methyl]imidazolidin-1-yl]butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 87577744
methyl N-[1-[[3-hydroxy-5-[[2-[3-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 11479817
methyl N-[1-[[(2S,4S,5S)-4-hydroxy-5-[[2-[3-[(2-methoxyphenyl)methyl]-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoyl]amino]-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86575157
methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(3-methylphenyl)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 86575230
methyl N-[1-[[(2S,4S,5S)-5-[[3,3-dimethyl-2-[3-[(2-methylphenyl)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 86575190

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
The IUPAC name of (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide (CID 67407217) is (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
The canonical SMILES for (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide is COc1cccc(-c2ccc(C[C@H](N)C[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](N3CCN(Cc4cccc(C)n4)C3=O)C(C)(C)C)cc2)n1.
What is the InChIKey of (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
The InChIKey is CHKIYCVDDRGCBR-DGLZSUGQSA-N. The full InChI is InChI=1S/C40H50N6O4/c1-27-11-9-14-32(42-27)26-45-21-22-46(39(45)49)37(40(2,3)4)38(48)44-34(24-28-12-7-6-8-13-28)35(47)25-31(41)23-29-17-19-30(20-18-29)33-15-10-16-36(43-33)50-5/h6-20,31,34-35,37,47H,21-26,41H2,1-5H3,(H,44,48)/t31-,34-,35-,37+/m0/s1.
What are the key properties of (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide?
(2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide has a molecular weight of 678.88 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3S,5S)-5-amino-3-hydroxy-6-[4-(6-methoxy-2-pyridinyl)phenyl]-1-phenylhexan-2-yl]-3,3-dimethyl-2-[3-[(6-methyl-2-pyridinyl)methyl]-2-oxoimidazolidin-1-yl]butanamide is sourced from PubChem (CID 67407217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).