(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

C38H39N3O6 — CID 67621905

IUPAC(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
SMILESCCc1ccc2cc(C[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)N(Cc3ccccc3)C(=O)c3c[nH]c4ccccc34)ccc2c1
InChIInChI=1S/C38H39N3O6/c1-2-25-15-17-29-20-27(16-18-28(29)19-25)21-30(22-35(39)42)47-38(46)34(13-8-14-36(43)44)41(24-26-9-4-3-5-10-26)37(45)32-23-40-33-12-7-6-11-31(32)33/h3-7,9-12,15-20,23,30,34,40H,2,8,13-14,21-22,24H2,1H3,(H2,39,42)(H,43,44)/t30-,34-/m0/s1
InChIKeyDGSSIBKTQHMBDD-NHZFLZHXSA-N
MW633.75 g/mol
LogP6.18
Rot. Bonds15

About (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

(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 (PubChem CID 67621905) 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-[benzyl(1H-indole-3-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-[benzyl(1H-indole-3-carbonyl)amino]-6-oxohexanoic acid
PubChem CID67621905
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-[benzyl(1H-indole-3-carbonyl)amino]-6-oxohexanoic acid
SMILESCCc1ccc2cc(C[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)N(Cc3ccccc3)C(=O)c3c[nH]c4ccccc34)ccc2c1
InChIInChI=1S/C38H39N3O6/c1-2-25-15-17-29-20-27(16-18-28(29)19-25)21-30(22-35(39)42)47-38(46)34(13-8-14-36(43)44)41(24-26-9-4-3-5-10-26)37(45)32-23-40-33-12-7-6-11-31(32)33/h3-7,9-12,15-20,23,30,34,40H,2,8,13-14,21-22,24H2,1H3,(H2,39,42)(H,43,44)/t30-,34-/m0/s1
InChIKeyDGSSIBKTQHMBDD-NHZFLZHXSA-N
XLogP6.18
TPSA142.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.75
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
3-[1H-indole-3-carbonyl(propan-2-yl)amino]propanoic acid
CID 60830552
benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate
CID 70127893
N-benzyl-6-chloro-N-propan-2-yl-1H-indole-3-carboxamide
CID 113206400
N-(2-aminoethyl)-N-(naphthalen-2-ylmethyl)-1H-indole-3-carboxamide
CID 10132207
undecan-5-yl 1H-indole-3-carboxylate
CID 151684250
N-[3-amino-1-(1H-indol-3-yl)-3-oxopropyl]-N-[(3,5-dimethylphenyl)methyl]benzamide
CID 67827775
[(1R)-1-phenylethyl] 1H-indole-3-carboxylate
CID 8607675
1H-indol-3-ol;octadecanoic acid
CID 22916327
N-(2-amino-2-oxoethyl)-N-butyl-1H-indole-3-carboxamide
CID 60958664
2-aminoethyl N-[(2R)-1-[2-(1H-indol-3-yl)ethylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N-methylcarbamate
CID 59081943
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 1H-indole-3-carboxylate
CID 7492999

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-[benzyl(1H-indole-3-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-[benzyl(1H-indole-3-carbonyl)amino]-6-oxohexanoic acid (CID 67621905) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1ccc2cc(C[C@@H](CC(N)=O)OC(=O)[C@H](CCCC(=O)O)N(Cc3ccccc3)C(=O)c3c[nH]c4ccccc34)ccc2c1.
What is the InChIKey of (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?
The InChIKey is DGSSIBKTQHMBDD-NHZFLZHXSA-N. The full InChI is InChI=1S/C38H39N3O6/c1-2-25-15-17-29-20-27(16-18-28(29)19-25)21-30(22-35(39)42)47-38(46)34(13-8-14-36(43)44)41(24-26-9-4-3-5-10-26)37(45)32-23-40-33-12-7-6-11-31(32)33/h3-7,9-12,15-20,23,30,34,40H,2,8,13-14,21-22,24H2,1H3,(H2,39,42)(H,43,44)/t30-,34-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 633.75 g/mol, XLogP of 6.18, 15 rotatable bonds, 3 hydrogen bond donors, and 5 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-[benzyl(1H-indole-3-carbonyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 67621905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).