(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid

C37H39FN2O7 — CID 91397907

IUPAC(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOc1cc(COc2ccc(-c3ccc(C(=O)N([C@@H](CCC(N)=O)C(=O)O)C(C)(C)Cc4ccc(F)cc4)cc3)cc2)cc(OC)c1
InChIInChI=1S/C37H39FN2O7/c1-37(2,22-24-5-13-29(38)14-6-24)40(33(36(43)44)17-18-34(39)41)35(42)28-9-7-26(8-10-28)27-11-15-30(16-12-27)47-23-25-19-31(45-3)21-32(20-25)46-4/h5-16,19-21,33H,17-18,22-23H2,1-4H3,(H2,39,41)(H,43,44)/t33-/m0/s1
InChIKeyIRYVKPMSLYWZIC-XIFFEERXSA-N
MW642.72 g/mol
LogP6.27
Rot. Bonds15

About (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 91397907) has the molecular formula C37H39FN2O7 and a molecular weight of 642.72 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID91397907
Molecular FormulaC37H39FN2O7
Molecular Weight642.72 g/mol
Exact Mass642.27
IUPAC Name(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESCOc1cc(COc2ccc(-c3ccc(C(=O)N([C@@H](CCC(N)=O)C(=O)O)C(C)(C)Cc4ccc(F)cc4)cc3)cc2)cc(OC)c1
InChIInChI=1S/C37H39FN2O7/c1-37(2,22-24-5-13-29(38)14-6-24)40(33(36(43)44)17-18-34(39)41)35(42)28-9-7-26(8-10-28)27-11-15-30(16-12-27)47-23-25-19-31(45-3)21-32(20-25)46-4/h5-16,19-21,33H,17-18,22-23H2,1-4H3,(H2,39,41)(H,43,44)/t33-/m0/s1
InChIKeyIRYVKPMSLYWZIC-XIFFEERXSA-N
XLogP6.27
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-amino-4-[[4-[4-[(3-tert-butylphenoxy)methyl]phenyl]benzoyl]-(2-methyl-1-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 67333902
3-[4-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 91686884
1-[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]ethanone
CID 14597431
4-[(3,5-dimethoxyphenoxy)methyl]benzoic acid
CID 43238029
(4S)-5-amino-4-[[4-[3-[(3,5-dimethoxyphenoxy)methyl]phenyl]benzoyl]-[(3-methylphenyl)methyl]amino]-5-oxopentanoic acid
CID 67333871
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
2-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)propan-2-ol
CID 114833150
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
4-[(4-methoxyphenoxy)methyl]-N-methyl-N-phenylbenzamide
CID 122195803
2,2,2-trifluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 176890348
3-[4-(4-fluorophenyl)phenyl]propanamide
CID 150390429
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 78770402

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (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) is (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is COc1cc(COc2ccc(-c3ccc(C(=O)N([C@@H](CCC(N)=O)C(=O)O)C(C)(C)Cc4ccc(F)cc4)cc3)cc2)cc(OC)c1.
What is the InChIKey of (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is IRYVKPMSLYWZIC-XIFFEERXSA-N. The full InChI is InChI=1S/C37H39FN2O7/c1-37(2,22-24-5-13-29(38)14-6-24)40(33(36(43)44)17-18-34(39)41)35(42)28-9-7-26(8-10-28)27-11-15-30(16-12-27)47-23-25-19-31(45-3)21-32(20-25)46-4/h5-16,19-21,33H,17-18,22-23H2,1-4H3,(H2,39,41)(H,43,44)/t33-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 642.72 g/mol, XLogP of 6.27, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[4-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]benzoyl]-[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91397907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).