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

C49H54N4O5 — CID 57068156

IUPACbenzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-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)Cc1ccc2cc(CC)ccc2c1
InChIInChI=1S/C49H54N4O5/c1-3-5-27-53(41(31-46(50)54)30-38-24-26-39-28-35(4-2)23-25-40(39)29-38)49(57)44(20-14-22-47(55)58-34-37-17-10-7-11-18-37)51-48(56)43-33-52(32-36-15-8-6-9-16-36)45-21-13-12-19-42(43)45/h6-13,15-19,21,23-26,28-29,33,41,44H,3-5,14,20,22,27,30-32,34H2,1-2H3,(H2,50,54)(H,51,56)/t41-,44-/m0/s1
InChIKeyXZAHJWZLSTYMRM-XKKDUZJHSA-N
MW778.99 g/mol
LogP8.53
Rot. Bonds20

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

benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate (PubChem CID 57068156) has the molecular formula C49H54N4O5 and a molecular weight of 778.99 g/mol. Its IUPAC name is benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-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-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
PubChem CID57068156
Molecular FormulaC49H54N4O5
Molecular Weight778.99 g/mol
Exact Mass778.41
IUPAC Namebenzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-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)Cc1ccc2cc(CC)ccc2c1
InChIInChI=1S/C49H54N4O5/c1-3-5-27-53(41(31-46(50)54)30-38-24-26-39-28-35(4-2)23-25-40(39)29-38)49(57)44(20-14-22-47(55)58-34-37-17-10-7-11-18-37)51-48(56)43-33-52(32-36-15-8-6-9-16-36)45-21-13-12-19-42(43)45/h6-13,15-19,21,23-26,28-29,33,41,44H,3-5,14,20,22,27,30-32,34H2,1-2H3,(H2,50,54)(H,51,56)/t41-,44-/m0/s1
InChIKeyXZAHJWZLSTYMRM-XKKDUZJHSA-N
XLogP8.53
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.99
LogP ≤ 58.53
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-(6-ethylnaphthalen-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-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate (CID 57068156) is benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-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-(6-ethylnaphthalen-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-(6-ethylnaphthalen-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)Cc1ccc2cc(CC)ccc2c1.
What is the InChIKey of benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
The InChIKey is XZAHJWZLSTYMRM-XKKDUZJHSA-N. The full InChI is InChI=1S/C49H54N4O5/c1-3-5-27-53(41(31-46(50)54)30-38-24-26-39-28-35(4-2)23-25-40(39)29-38)49(57)44(20-14-22-47(55)58-34-37-17-10-7-11-18-37)51-48(56)43-33-52(32-36-15-8-6-9-16-36)45-21-13-12-19-42(43)45/h6-13,15-19,21,23-26,28-29,33,41,44H,3-5,14,20,22,27,30-32,34H2,1-2H3,(H2,50,54)(H,51,56)/t41-,44-/m0/s1.
What are the key properties of benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
benzyl (5S)-6-[[(2S)-4-amino-1-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate has a molecular weight of 778.99 g/mol, XLogP of 8.53, 20 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-(6-ethylnaphthalen-2-yl)-4-oxobutan-2-yl]-butylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate is sourced from PubChem (CID 57068156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).