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

C52H54N4O5 — CID 56981740

IUPACbenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate
SMILESCCCCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2cccc3ccccc23)c2ccccc12)[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C52H54N4O5/c1-2-3-13-30-56(43(33-49(53)57)32-38-28-29-39-18-7-8-20-41(39)31-38)52(60)47(25-15-27-50(58)61-36-37-16-5-4-6-17-37)54-51(59)46-35-55(48-26-12-11-24-45(46)48)34-42-22-14-21-40-19-9-10-23-44(40)42/h4-12,14,16-24,26,28-29,31,35,43,47H,2-3,13,15,25,27,30,32-34,36H2,1H3,(H2,53,57)(H,54,59)/t43-,47-/m0/s1
InChIKeyZFRPKOCECIVKSP-ZUFNAWNRSA-N
MW815.03 g/mol
LogP9.51
Rot. Bonds20

About benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-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]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate (PubChem CID 56981740) has the molecular formula C52H54N4O5 and a molecular weight of 815.03 g/mol. Its IUPAC name is benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-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]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate
PubChem CID56981740
Molecular FormulaC52H54N4O5
Molecular Weight815.03 g/mol
Exact Mass814.41
IUPAC Namebenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate
SMILESCCCCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2cccc3ccccc23)c2ccccc12)[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C52H54N4O5/c1-2-3-13-30-56(43(33-49(53)57)32-38-28-29-39-18-7-8-20-41(39)31-38)52(60)47(25-15-27-50(58)61-36-37-16-5-4-6-17-37)54-51(59)46-35-55(48-26-12-11-24-45(46)48)34-42-22-14-21-40-19-9-10-23-44(40)42/h4-12,14,16-24,26,28-29,31,35,43,47H,2-3,13,15,25,27,30,32-34,36H2,1H3,(H2,53,57)(H,54,59)/t43-,47-/m0/s1
InChIKeyZFRPKOCECIVKSP-ZUFNAWNRSA-N
XLogP9.51
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.03
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-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]-pentylamino]-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]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate (CID 56981740) is benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-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]-pentylamino]-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]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate is CCCCCN(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]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate?
The InChIKey is ZFRPKOCECIVKSP-ZUFNAWNRSA-N. The full InChI is InChI=1S/C52H54N4O5/c1-2-3-13-30-56(43(33-49(53)57)32-38-28-29-39-18-7-8-20-41(39)31-38)52(60)47(25-15-27-50(58)61-36-37-16-5-4-6-17-37)54-51(59)46-35-55(48-26-12-11-24-45(46)48)34-42-22-14-21-40-19-9-10-23-44(40)42/h4-12,14,16-24,26,28-29,31,35,43,47H,2-3,13,15,25,27,30,32-34,36H2,1H3,(H2,53,57)(H,54,59)/t43-,47-/m0/s1.
What are the key properties of benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-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]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate has a molecular weight of 815.03 g/mol, XLogP of 9.51, 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-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-5-[[1-(naphthalen-1-ylmethyl)indole-3-carbonyl]amino]-6-oxohexanoate is sourced from PubChem (CID 56981740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).