(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid

C37H37N3O5 — CID 56670318

IUPAC(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C37H37N3O5/c1-23(2)22-45-34-21-30(35(41)40-33(37(43)44)20-25-12-14-27-8-4-6-10-29(27)18-25)15-16-32(34)39-36(42)31(38)19-24-11-13-26-7-3-5-9-28(26)17-24/h3-18,21,23,31,33H,19-20,22,38H2,1-2H3,(H,39,42)(H,40,41)(H,43,44)/t31-,33-/m0/s1
InChIKeyGREHXADRKQPQTP-WEZIJMHWSA-N
MW603.72 g/mol
LogP5.96
Rot. Bonds12

About (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid

(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid (PubChem CID 56670318) has the molecular formula C37H37N3O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
PubChem CID56670318
Molecular FormulaC37H37N3O5
Molecular Weight603.72 g/mol
Exact Mass603.27
IUPAC Name(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid
SMILESCC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)Cc1ccc2ccccc2c1
InChIInChI=1S/C37H37N3O5/c1-23(2)22-45-34-21-30(35(41)40-33(37(43)44)20-25-12-14-27-8-4-6-10-29(27)18-25)15-16-32(34)39-36(42)31(38)19-24-11-13-26-7-3-5-9-28(26)17-24/h3-18,21,23,31,33H,19-20,22,38H2,1-2H3,(H,39,42)(H,40,41)(H,43,44)/t31-,33-/m0/s1
InChIKeyGREHXADRKQPQTP-WEZIJMHWSA-N
XLogP5.96
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

Naphthalene-1-carboxylic acid {(S)-2-(4-methoxy-phenyl)-1-[(S)-1-(2-methoxy-phenylcarbamoyl)-ethylcarbamoyl]-ethyl}-amide
CID 44282006
(S)-2-acetamido-3-(4-((3''-((isopropyl(4-(pentan-3-yl)phenyl)amino)methyl)biphenyl-4-yl)methoxy)phenyl)propanoic acid
CID 46230054
6-Methoxy-5-(((S)-3-((S)-2-(methylamino)propanamido)-4-oxo-2',3',5',6'-tetrahydro-3H-spiro[benzo[b][1,4]oxazepine-2,4'-pyran]-5(4H)-yl)methyl)-2-naphthoic acid trifluoroacetate
CID 72712974
6-Methoxy-5-({(3s)-3-[(N-Methyl-L-Alanyl)amino]-4-Oxo-2',3,3',4,5',6'-Hexahydro-5h-Spiro[1,5-Benzoxazepine-2,4'-Pyran]-5-Yl}methyl)naphthalene-2-Carboxylic Acid
CID 71819720
N-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]naphthalene-2-carboxamide;oxalic acid
CID 44350674
N-[[3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]naphthalene-2-carboxamide;oxalic acid
CID 44350675
N-[[4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]naphthalene-2-carboxamide;oxalic acid
CID 44350824
N-[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl]-3-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411595
3-methoxy-N-[(1S)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411596
3-methoxy-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411656
N-[(1S)-2-[ethyl(propyl)amino]-2-oxo-1-phenylethyl]-3-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411780
N-[(1S)-2-(cyclopropylmethylamino)-2-oxo-1-phenylethyl]-3-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411845

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid (CID 56670318) is (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid is CC(C)COc1cc(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)ccc1NC(=O)[C@@H](N)Cc1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
The InChIKey is GREHXADRKQPQTP-WEZIJMHWSA-N. The full InChI is InChI=1S/C37H37N3O5/c1-23(2)22-45-34-21-30(35(41)40-33(37(43)44)20-25-12-14-27-8-4-6-10-29(27)18-25)15-16-32(34)39-36(42)31(38)19-24-11-13-26-7-3-5-9-28(26)17-24/h3-18,21,23,31,33H,19-20,22,38H2,1-2H3,(H,39,42)(H,40,41)(H,43,44)/t31-,33-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid?
(2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid has a molecular weight of 603.72 g/mol, XLogP of 5.96, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-naphthalen-2-ylpropanoic acid is sourced from PubChem (CID 56670318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).