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

C44H56N6O5 — CID 68513794

IUPACtert-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
SMILESCc1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccc(-c4ccccn4)cc3)C[C@H](O)[C@H](Cc3ccccc3)N(C(=O)O)C(C)(C)C)C(C)(C)C)C2=O)n1
InChIInChI=1S/C44H56N6O5/c1-30-14-13-17-34(46-30)29-48-24-25-49(41(48)53)39(43(2,3)4)40(52)47-35(26-32-19-21-33(22-20-32)36-18-11-12-23-45-36)28-38(51)37(27-31-15-9-8-10-16-31)50(42(54)55)44(5,6)7/h8-23,35,37-39,51H,24-29H2,1-7H3,(H,47,52)(H,54,55)/t35-,37-,38-,39+/m0/s1
InChIKeyJCDXYBNQBBXMJG-WACPQPFBSA-N
MW748.97 g/mol
LogP6.97
Rot. Bonds14

About 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

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 (PubChem CID 68513794) has the molecular formula C44H56N6O5 and a molecular weight of 748.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID68513794
Molecular FormulaC44H56N6O5
Molecular Weight748.97 g/mol
Exact Mass748.43
IUPAC Nametert-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
SMILESCc1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccc(-c4ccccn4)cc3)C[C@H](O)[C@H](Cc3ccccc3)N(C(=O)O)C(C)(C)C)C(C)(C)C)C2=O)n1
InChIInChI=1S/C44H56N6O5/c1-30-14-13-17-34(46-30)29-48-24-25-49(41(48)53)39(43(2,3)4)40(52)47-35(26-32-19-21-33(22-20-32)36-18-11-12-23-45-36)28-38(51)37(27-31-15-9-8-10-16-31)50(42(54)55)44(5,6)7/h8-23,35,37-39,51H,24-29H2,1-7H3,(H,47,52)(H,54,55)/t35-,37-,38-,39+/m0/s1
InChIKeyJCDXYBNQBBXMJG-WACPQPFBSA-N
XLogP6.97
TPSA139.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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-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-[[(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-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 68510578
[(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
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
[(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
(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
[(2S)-1-[[(2S,4S,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]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68793944
[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[3-(trifluoromethyl)phenyl]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]-methylcarbamic acid
CID 67405751
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-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-2-(3-benzyl-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanoyl]amino]-4-hydroxy-5-phenyl-1-(4-pyridin-2-ylphenyl)pentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 101404837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(CN2CCN([C@H](C(=O)N[C@@H](Cc3ccc(-c4ccccn4)cc3)C[C@H](O)[C@H](Cc3ccccc3)N(C(=O)O)C(C)(C)C)C(C)(C)C)C2=O)n1.
What is the InChIKey of 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?
The InChIKey is JCDXYBNQBBXMJG-WACPQPFBSA-N. The full InChI is InChI=1S/C44H56N6O5/c1-30-14-13-17-34(46-30)29-48-24-25-49(41(48)53)39(43(2,3)4)40(52)47-35(26-32-19-21-33(22-20-32)36-18-11-12-23-45-36)28-38(51)37(27-31-15-9-8-10-16-31)50(42(54)55)44(5,6)7/h8-23,35,37-39,51H,24-29H2,1-7H3,(H,47,52)(H,54,55)/t35-,37-,38-,39+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 748.97 g/mol, XLogP of 6.97, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68513794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).