benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate

C47H50N4O5 — CID 57024825

IUPACbenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
SMILESCCCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2)c2ccccc12)[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C47H50N4O5/c1-2-3-27-51(39(30-44(48)52)29-36-25-26-37-19-10-11-20-38(37)28-36)47(55)42(22-14-24-45(53)56-33-35-17-8-5-9-18-35)49-46(54)41-32-50(31-34-15-6-4-7-16-34)43-23-13-12-21-40(41)43/h4-13,15-21,23,25-26,28,32,39,42H,2-3,14,22,24,27,29-31,33H2,1H3,(H2,48,52)(H,49,54)/t39-,42-/m0/s1
InChIKeyGLOGEEHJVPIGLC-PYLAIEKPSA-N
MW750.94 g/mol
LogP7.97
Rot. Bonds19

About benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate

benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate (PubChem CID 57024825) has the molecular formula C47H50N4O5 and a molecular weight of 750.94 g/mol. Its IUPAC name is benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
PubChem CID57024825
Molecular FormulaC47H50N4O5
Molecular Weight750.94 g/mol
Exact Mass750.38
IUPAC Namebenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
SMILESCCCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2)c2ccccc12)[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C47H50N4O5/c1-2-3-27-51(39(30-44(48)52)29-36-25-26-37-19-10-11-20-38(37)28-36)47(55)42(22-14-24-45(53)56-33-35-17-8-5-9-18-35)49-46(54)41-32-50(31-34-15-6-4-7-16-34)43-23-13-12-21-40(41)43/h4-13,15-21,23,25-26,28,32,39,42H,2-3,14,22,24,27,29-31,33H2,1H3,(H2,48,52)(H,49,54)/t39-,42-/m0/s1
InChIKeyGLOGEEHJVPIGLC-PYLAIEKPSA-N
XLogP7.97
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
The IUPAC name of benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate (CID 57024825) is benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate.
What is the SMILES notation for benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
The canonical SMILES for benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate is CCCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2)c2ccccc12)[C@H](CC(N)=O)Cc1ccc2ccccc2c1.
What is the InChIKey of benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
The InChIKey is GLOGEEHJVPIGLC-PYLAIEKPSA-N. The full InChI is InChI=1S/C47H50N4O5/c1-2-3-27-51(39(30-44(48)52)29-36-25-26-37-19-10-11-20-38(37)28-36)47(55)42(22-14-24-45(53)56-33-35-17-8-5-9-18-35)49-46(54)41-32-50(31-34-15-6-4-7-16-34)43-23-13-12-21-40(41)43/h4-13,15-21,23,25-26,28,32,39,42H,2-3,14,22,24,27,29-31,33H2,1H3,(H2,48,52)(H,49,54)/t39-,42-/m0/s1.
What are the key properties of benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate has a molecular weight of 750.94 g/mol, XLogP of 7.97, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate is sourced from PubChem (CID 57024825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).