benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate

C49H48N4O5 — CID 70127893

About benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate

benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate (PubChem CID 70127893) has the molecular formula C49H48N4O5 and a molecular weight of 772.95 g/mol. Its IUPAC name is benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate.

Molecular Properties

• Compound Name: benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate
• PubChem CID: 70127893
• Molecular Formula: C49H48N4O5
• Molecular Weight: 772.95 g/mol
• Exact Mass: 772.36
• IUPAC Name: benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate
• SMILES: CCN(C(=O)C(CCC(NC(=O)c1c[nH]c2ccccc12)C(=O)OCc1ccccc1)Cc1cccc2ccccc12)C(CC(N)=O)Cc1ccc2ccccc2c1
• InChI: InChI=1S/C49H48N4O5/c1-2-53(40(30-46(50)54)28-34-23-24-35-15-6-7-17-37(35)27-34)48(56)39(29-38-19-12-18-36-16-8-9-20-41(36)38)25-26-45(49(57)58-32-33-13-4-3-5-14-33)52-47(55)43-31-51-44-22-11-10-21-42(43)44/h3-24,27,31,39-40,45,51H,2,25-26,28-30,32H2,1H3,(H2,50,54)(H,52,55)
• InChIKey: NTJNAVLWONYPIP-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 134.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.95
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate?

The IUPAC name of benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate (CID 70127893) is benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate.

What is the SMILES notation for benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate?

The canonical SMILES for benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate is CCN(C(=O)C(CCC(NC(=O)c1c[nH]c2ccccc12)C(=O)OCc1ccccc1)Cc1cccc2ccccc12)C(CC(N)=O)Cc1ccc2ccccc2c1.

What is the InChIKey of benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate?

The InChIKey is NTJNAVLWONYPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N4O5/c1-2-53(40(30-46(50)54)28-34-23-24-35-15-6-7-17-37(35)27-34)48(56)39(29-38-19-12-18-36-16-8-9-20-41(36)38)25-26-45(49(57)58-32-33-13-4-3-5-14-33)52-47(55)43-31-51-44-22-11-10-21-42(43)44/h3-24,27,31,39-40,45,51H,2,25-26,28-30,32H2,1H3,(H2,50,54)(H,52,55).

What are the key properties of benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate?

benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate has a molecular weight of 772.95 g/mol, XLogP of 8.29, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[(4-amino-1-naphthalen-2-yl-4-oxobutan-2-yl)-ethylamino]-2-(1H-indole-3-carbonylamino)-5-(naphthalen-1-ylmethyl)-6-oxohexanoate is sourced from PubChem (CID 70127893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).