(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid

C38H39N3O6 — CID 57037562

IUPAC(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid
SMILESCCc1ccc2cc(C[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)c3cc4ccccc4n3Cc3ccccc3)ccc2c1
InChIInChI=1S/C38H39N3O6/c1-2-25-15-17-29-20-27(16-18-28(29)19-25)21-31(23-35(39)42)47-38(46)32(12-8-14-36(43)44)40-37(45)34-22-30-11-6-7-13-33(30)41(34)24-26-9-4-3-5-10-26/h3-7,9-11,13,15-20,22,31-32H,2,8,12,14,21,23-24H2,1H3,(H2,39,42)(H,40,45)(H,43,44)/t31-,32-/m0/s1
InChIKeyXEYIJQJRGPKKCG-ACHIHNKUSA-N
MW633.75 g/mol
LogP5.79
Rot. Bonds15

About (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid

(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid (PubChem CID 57037562) has the molecular formula C38H39N3O6 and a molecular weight of 633.75 g/mol. Its IUPAC name is (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid
PubChem CID57037562
Molecular FormulaC38H39N3O6
Molecular Weight633.75 g/mol
Exact Mass633.28
IUPAC Name(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid
SMILESCCc1ccc2cc(C[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)c3cc4ccccc4n3Cc3ccccc3)ccc2c1
InChIInChI=1S/C38H39N3O6/c1-2-25-15-17-29-20-27(16-18-28(29)19-25)21-31(23-35(39)42)47-38(46)32(12-8-14-36(43)44)40-37(45)34-22-30-11-6-7-13-33(30)41(34)24-26-9-4-3-5-10-26/h3-7,9-11,13,15-20,22,31-32H,2,8,12,14,21,23-24H2,1H3,(H2,39,42)(H,40,45)(H,43,44)/t31-,32-/m0/s1
InChIKeyXEYIJQJRGPKKCG-ACHIHNKUSA-N
XLogP5.79
TPSA140.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-O-[4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-aminohexanedioate
CID 67644224
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 6-O-benzyl (2S)-2-(quinoline-3-carbonylamino)hexanedioate
CID 57257664
4-amino-3-[[4-amino-2-[(1-decylindole-2-carbonyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 67564709
(2S)-2-[(1-benzylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91639240
1-benzyl-N-(1-hydroxypropan-2-yl)indole-2-carboxamide
CID 78888011
1-benzyl-N-[(1R)-1-phenylethyl]indole-2-carboxamide
CID 7313084
(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[benzyl(1H-indole-3-carbonyl)amino]-6-oxohexanoic acid
CID 67621905
benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
CID 57068156
methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate
CID 57225590
N-(2-hydroxy-1-phenylethyl)-1-(naphthalen-2-ylmethyl)indole-2-carboxamide
CID 135086954
1-O-[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl] 3-O-[[2-[(1-benzylindole-3-carbonyl)amino]phenyl]methyl] (2S)-2-propylpropanedioate
CID 57012856
(5S)-6-[(3S)-1-amino-1-oxohexadecan-3-yl]oxy-6-oxo-5-[[(E)-3-phenylprop-2-enoyl]amino]hexanoic acid
CID 70297334

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid?
The IUPAC name of (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid (CID 57037562) is (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid?
The canonical SMILES for (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid is CCc1ccc2cc(C[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)NC(=O)c3cc4ccccc4n3Cc3ccccc3)ccc2c1.
What is the InChIKey of (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid?
The InChIKey is XEYIJQJRGPKKCG-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H39N3O6/c1-2-25-15-17-29-20-27(16-18-28(29)19-25)21-31(23-35(39)42)47-38(46)32(12-8-14-36(43)44)40-37(45)34-22-30-11-6-7-13-33(30)41(34)24-26-9-4-3-5-10-26/h3-7,9-11,13,15-20,22,31-32H,2,8,12,14,21,23-24H2,1H3,(H2,39,42)(H,40,45)(H,43,44)/t31-,32-/m0/s1.
What are the key properties of (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid?
(5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid has a molecular weight of 633.75 g/mol, XLogP of 5.79, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-6-[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]oxy-5-[(1-benzylindole-2-carbonyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 57037562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).