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

C37H41N3O6 — CID 11592579

IUPAC(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
SMILESCOc1ccc(CC(C=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc2cccc3ccccc23)C(C)C)cc1
InChIInChI=1S/C37H41N3O6/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/h5-19,23-24,29,33,35H,20-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29?,33-,35-/m0/s1
InChIKeyIJDYUMDIJFFMQQ-ROSKKCPQSA-N
MW623.75 g/mol
LogP4.19
Rot. Bonds15

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

(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 11592579) has the molecular formula C37H41N3O6 and a molecular weight of 623.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
PubChem CID11592579
Molecular FormulaC37H41N3O6
Molecular Weight623.75 g/mol
Exact Mass623.30
IUPAC Name(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide
SMILESCOc1ccc(CC(C=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc2cccc3ccccc23)C(C)C)cc1
InChIInChI=1S/C37H41N3O6/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/h5-19,23-24,29,33,35H,20-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29?,33-,35-/m0/s1
InChIKeyIJDYUMDIJFFMQQ-ROSKKCPQSA-N
XLogP4.19
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.75
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide (CID 11592579) is (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide is COc1ccc(CC(C=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)Cc2cccc3ccccc23)C(C)C)cc1.
What is the InChIKey of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is IJDYUMDIJFFMQQ-ROSKKCPQSA-N. The full InChI is InChI=1S/C37H41N3O6/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/h5-19,23-24,29,33,35H,20-22H2,1-4H3,(H,38,44)(H,39,42)(H,40,43)/t29?,33-,35-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 623.75 g/mol, XLogP of 4.19, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(4-methoxyphenyl)-2-[(2-naphthalen-1-ylacetyl)amino]propanoyl]amino]-N-[1-(4-methoxyphenyl)-3-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 11592579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).