(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide

C37H43N3O6 — CID 139990099

IUPAC(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide
SMILESCOc1ccc(C[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc2cccc3ccccc23)C(C)C)cc1
InChIInChI=1S/C37H43N3O6/c1-24(2)35(37(44)38-29(23-41)20-25-12-16-30(45-3)17-13-25)40-36(43)33(21-26-14-18-31(46-4)19-15-26)39-34(42)22-28-10-7-9-27-8-5-6-11-32(27)28/h5-19,24,29,33,35,41H,20-23H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29-,33-,35-/m0/s1
InChIKeyRMYDIEIXZNXHIB-YDACMNAQSA-N
MW625.77 g/mol
LogP3.99
Rot. Bonds15

About (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide

(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide (PubChem CID 139990099) has the molecular formula C37H43N3O6 and a molecular weight of 625.77 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide
PubChem CID139990099
Molecular FormulaC37H43N3O6
Molecular Weight625.77 g/mol
Exact Mass625.32
IUPAC Name(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide
SMILESCOc1ccc(C[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc2cccc3ccccc23)C(C)C)cc1
InChIInChI=1S/C37H43N3O6/c1-24(2)35(37(44)38-29(23-41)20-25-12-16-30(45-3)17-13-25)40-36(43)33(21-26-14-18-31(46-4)19-15-26)39-34(42)22-28-10-7-9-27-8-5-6-11-32(27)28/h5-19,24,29,33,35,41H,20-23H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29-,33-,35-/m0/s1
InChIKeyRMYDIEIXZNXHIB-YDACMNAQSA-N
XLogP3.99
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-(3-methylbutanoylamino)propanoyl]amino]-3-methylbutanamide
CID 139990084
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 26002941
2-[[(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoyl]amino]acetic acid
CID 122366195
(2S)-N-(3-methoxyphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 7999144
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
(2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]-N-(pyridin-4-ylmethyl)butanamide
CID 25354479
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-methoxy-2-naphthalen-1-ylacetamide
CID 101161983
2-[4-[(2S)-3-[[1-[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]amino]-2-[(2-naphthalen-1-ylacetyl)amino]-3-oxopropyl]phenyl]acetic acid
CID 11114690
[(2S)-2-[[(2S)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoyl]amino]-3-(4-methoxyphenyl)propyl] acetate
CID 139990083
(2S)-3-hydroxy-N-(3-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanamide
CID 6724234
N-(1-hydroxy-3-methylbutan-2-yl)-2-naphthalen-1-ylacetamide
CID 79252551

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide (CID 139990099) is (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide is COc1ccc(C[C@@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc2cccc3ccccc23)C(C)C)cc1.
What is the InChIKey of (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide?
The InChIKey is RMYDIEIXZNXHIB-YDACMNAQSA-N. The full InChI is InChI=1S/C37H43N3O6/c1-24(2)35(37(44)38-29(23-41)20-25-12-16-30(45-3)17-13-25)40-36(43)33(21-26-14-18-31(46-4)19-15-26)39-34(42)22-28-10-7-9-27-8-5-6-11-32(27)28/h5-19,24,29,33,35,41H,20-23H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29-,33-,35-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide?
(2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide has a molecular weight of 625.77 g/mol, XLogP of 3.99, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-3-methylbutanamide is sourced from PubChem (CID 139990099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).