benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate

C50H50N4O5 — CID 56983025

IUPACbenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate
SMILESCCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2cccc3ccccc23)c2ccccc12)[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C50H50N4O5/c1-2-28-54(41(31-47(51)55)30-36-26-27-37-16-6-7-18-39(37)29-36)50(58)45(23-13-25-48(56)59-34-35-14-4-3-5-15-35)52-49(57)44-33-53(46-24-11-10-22-43(44)46)32-40-20-12-19-38-17-8-9-21-42(38)40/h3-12,14-22,24,26-27,29,33,41,45H,2,13,23,25,28,30-32,34H2,1H3,(H2,51,55)(H,52,57)/t41-,45-/m0/s1
InChIKeyPCRVDCFFEYABQB-XMUJVIFGSA-N
MW786.97 g/mol
LogP8.73
Rot. Bonds18

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

benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate (PubChem CID 56983025) has the molecular formula C50H50N4O5 and a molecular weight of 786.97 g/mol. Its IUPAC name is benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate
PubChem CID56983025
Molecular FormulaC50H50N4O5
Molecular Weight786.97 g/mol
Exact Mass786.38
IUPAC Namebenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate
SMILESCCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2cccc3ccccc23)c2ccccc12)[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C50H50N4O5/c1-2-28-54(41(31-47(51)55)30-36-26-27-37-16-6-7-18-39(37)29-36)50(58)45(23-13-25-48(56)59-34-35-14-4-3-5-15-35)52-49(57)44-33-53(46-24-11-10-22-43(44)46)32-40-20-12-19-38-17-8-9-21-42(38)40/h3-12,14-22,24,26-27,29,33,41,45H,2,13,23,25,28,30-32,34H2,1H3,(H2,51,55)(H,52,57)/t41-,45-/m0/s1
InChIKeyPCRVDCFFEYABQB-XMUJVIFGSA-N
XLogP8.73
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.97
LogP ≤ 58.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate with MolForge

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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]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate?
The IUPAC name of benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate (CID 56983025) is benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-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]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate?
The canonical SMILES for benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate is CCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2cccc3ccccc23)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]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate?
The InChIKey is PCRVDCFFEYABQB-XMUJVIFGSA-N. The full InChI is InChI=1S/C50H50N4O5/c1-2-28-54(41(31-47(51)55)30-36-26-27-37-16-6-7-18-39(37)29-36)50(58)45(23-13-25-48(56)59-34-35-14-4-3-5-15-35)52-49(57)44-33-53(46-24-11-10-22-43(44)46)32-40-20-12-19-38-17-8-9-21-42(38)40/h3-12,14-22,24,26-27,29,33,41,45H,2,13,23,25,28,30-32,34H2,1H3,(H2,51,55)(H,52,57)/t41-,45-/m0/s1.
What are the key properties of benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate?
benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate has a molecular weight of 786.97 g/mol, XLogP of 8.73, 18 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]-propylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate is sourced from PubChem (CID 56983025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).