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

C48H52N4O5 — CID 57092545

IUPACbenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
SMILESCCCCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2)c2ccccc12)[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C48H52N4O5/c1-2-3-14-28-52(40(31-45(49)53)30-37-26-27-38-20-10-11-21-39(38)29-37)48(56)43(23-15-25-46(54)57-34-36-18-8-5-9-19-36)50-47(55)42-33-51(32-35-16-6-4-7-17-35)44-24-13-12-22-41(42)44/h4-13,16-22,24,26-27,29,33,40,43H,2-3,14-15,23,25,28,30-32,34H2,1H3,(H2,49,53)(H,50,55)/t40-,43-/m0/s1
InChIKeyHKYQLPOMBTYXCI-NWFICIJOSA-N
MW764.97 g/mol
LogP8.36
Rot. Bonds20

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

benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate (PubChem CID 57092545) has the molecular formula C48H52N4O5 and a molecular weight of 764.97 g/mol. Its IUPAC name is benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-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]-pentylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
PubChem CID57092545
Molecular FormulaC48H52N4O5
Molecular Weight764.97 g/mol
Exact Mass764.39
IUPAC Namebenzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate
SMILESCCCCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2)c2ccccc12)[C@H](CC(N)=O)Cc1ccc2ccccc2c1
InChIInChI=1S/C48H52N4O5/c1-2-3-14-28-52(40(31-45(49)53)30-37-26-27-38-20-10-11-21-39(38)29-37)48(56)43(23-15-25-46(54)57-34-36-18-8-5-9-19-36)50-47(55)42-33-51(32-35-16-6-4-7-17-35)44-24-13-12-22-41(42)44/h4-13,16-22,24,26-27,29,33,40,43H,2-3,14-15,23,25,28,30-32,34H2,1H3,(H2,49,53)(H,50,55)/t40-,43-/m0/s1
InChIKeyHKYQLPOMBTYXCI-NWFICIJOSA-N
XLogP8.36
TPSA123.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-benzylindole-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-benzylindole-3-carbonyl)amino]-6-oxohexanoate (CID 57092545) is benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-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]-pentylamino]-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]-pentylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate is CCCCCN(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]-pentylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
The InChIKey is HKYQLPOMBTYXCI-NWFICIJOSA-N. The full InChI is InChI=1S/C48H52N4O5/c1-2-3-14-28-52(40(31-45(49)53)30-37-26-27-38-20-10-11-21-39(38)29-37)48(56)43(23-15-25-46(54)57-34-36-18-8-5-9-19-36)50-47(55)42-33-51(32-35-16-6-4-7-17-35)44-24-13-12-22-41(42)44/h4-13,16-22,24,26-27,29,33,40,43H,2-3,14-15,23,25,28,30-32,34H2,1H3,(H2,49,53)(H,50,55)/t40-,43-/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-benzylindole-3-carbonyl)amino]-6-oxohexanoate?
benzyl (5S)-6-[[(2S)-4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl]-pentylamino]-5-[(1-benzylindole-3-carbonyl)amino]-6-oxohexanoate has a molecular weight of 764.97 g/mol, XLogP of 8.36, 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-benzylindole-3-carbonyl)amino]-6-oxohexanoate is sourced from PubChem (CID 57092545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).