(4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid

C39H44N2O5 — CID 67333902

IUPAC(4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
SMILESCC(C)(C)c1cccc(OCc2ccc(-c3ccc(C(=O)N([C@@H](CCC(=O)O)C(N)=O)C(C)(C)Cc4ccccc4)cc3)cc2)c1
InChIInChI=1S/C39H44N2O5/c1-38(2,3)32-12-9-13-33(24-32)46-26-28-14-16-29(17-15-28)30-18-20-31(21-19-30)37(45)41(34(36(40)44)22-23-35(42)43)39(4,5)25-27-10-7-6-8-11-27/h6-21,24,34H,22-23,25-26H2,1-5H3,(H2,40,44)(H,42,43)/t34-/m0/s1
InChIKeyHPDDLCWGSXRBAG-UMSFTDKQSA-N
MW620.79 g/mol
LogP7.41
Rot. Bonds13

About (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid (PubChem CID 67333902) has the molecular formula C39H44N2O5 and a molecular weight of 620.79 g/mol. Its IUPAC name is (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
PubChem CID67333902
Molecular FormulaC39H44N2O5
Molecular Weight620.79 g/mol
Exact Mass620.33
IUPAC Name(4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
SMILESCC(C)(C)c1cccc(OCc2ccc(-c3ccc(C(=O)N([C@@H](CCC(=O)O)C(N)=O)C(C)(C)Cc4ccccc4)cc3)cc2)c1
InChIInChI=1S/C39H44N2O5/c1-38(2,3)32-12-9-13-33(24-32)46-26-28-14-16-29(17-15-28)30-18-20-31(21-19-30)37(45)41(34(36(40)44)22-23-35(42)43)39(4,5)25-27-10-7-6-8-11-27/h6-21,24,34H,22-23,25-26H2,1-5H3,(H2,40,44)(H,42,43)/t34-/m0/s1
InChIKeyHPDDLCWGSXRBAG-UMSFTDKQSA-N
XLogP7.41
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.79
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-5-amino-4-[[3-(5-chlorothiophen-2-yl)benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 67332375
1-tert-butyl-3-[(4-phenylphenyl)methoxy]benzene
CID 59734480
(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
CID 91397907
(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid
CID 67333871
(2R)-2-amino-2-(3-phenylmethoxyphenyl)propanoic acid
CID 7345316
2-(3-phenylmethoxyphenyl)propan-2-ol
CID 13368032
N-[2-(4-tert-butylphenyl)ethyl]-4-(4-phenylmethoxyphenyl)benzamide
CID 139904878
1-[2-(3-methylbutoxy)propan-2-yl]-3-phenylmethoxybenzene
CID 171082478
N,N-dimethyl-3-phenylmethoxybenzamide
CID 8778645
N-[2-methyl-2-(3-phenylmethoxyphenyl)propyl]propanamide
CID 118609735
4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide
CID 59027099
benzyl 2,2-dimethyl-3-(3-phenylmethoxyphenyl)propanoate
CID 138549970

Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid (CID 67333902) is (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid is CC(C)(C)c1cccc(OCc2ccc(-c3ccc(C(=O)N([C@@H](CCC(=O)O)C(N)=O)C(C)(C)Cc4ccccc4)cc3)cc2)c1.
What is the InChIKey of (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is HPDDLCWGSXRBAG-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H44N2O5/c1-38(2,3)32-12-9-13-33(24-32)46-26-28-14-16-29(17-15-28)30-18-20-31(21-19-30)37(45)41(34(36(40)44)22-23-35(42)43)39(4,5)25-27-10-7-6-8-11-27/h6-21,24,34H,22-23,25-26H2,1-5H3,(H2,40,44)(H,42,43)/t34-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 620.79 g/mol, XLogP of 7.41, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 67333902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).