2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid

C48H43N3O8 — CID 171347414

About 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid

2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid (PubChem CID 171347414) has the molecular formula C48H43N3O8 and a molecular weight of 789.89 g/mol. Its IUPAC name is 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid
• PubChem CID: 171347414
• Molecular Formula: C48H43N3O8
• Molecular Weight: 789.89 g/mol
• Exact Mass: 789.31
• IUPAC Name: 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid
• SMILES: Cc1ccc(C(=O)OC[C@H]2O[C@H](n3c(-c4cc5ccccc5[nH]4)c(CC(=O)N(CC(=O)O)Cc4ccccc4)c4ccccc43)CC2OC(=O)c2ccc(C)cc2)cc1
• InChI: InChI=1S/C48H43N3O8/c1-30-16-20-33(21-17-30)47(55)57-29-42-41(59-48(56)34-22-18-31(2)19-23-34)26-44(58-42)51-40-15-9-7-13-36(40)37(46(51)39-24-35-12-6-8-14-38(35)49-39)25-43(52)50(28-45(53)54)27-32-10-4-3-5-11-32/h3-24,41-42,44,49H,25-29H2,1-2H3,(H,53,54)/t41?,42-,44+/m1/s1
• InChIKey: ZFSKQAISGVXJBL-HXPLBUCJSA-N
• XLogP: 8.43
• TPSA: 140.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.89
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid (CID 171347414) is 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid is Cc1ccc(C(=O)OC[C@H]2O[C@H](n3c(-c4cc5ccccc5[nH]4)c(CC(=O)N(CC(=O)O)Cc4ccccc4)c4ccccc43)CC2OC(=O)c2ccc(C)cc2)cc1.

What is the InChIKey of 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid?

The InChIKey is ZFSKQAISGVXJBL-HXPLBUCJSA-N. The full InChI is InChI=1S/C48H43N3O8/c1-30-16-20-33(21-17-30)47(55)57-29-42-41(59-48(56)34-22-18-31(2)19-23-34)26-44(58-42)51-40-15-9-7-13-36(40)37(46(51)39-24-35-12-6-8-14-38(35)49-39)25-43(52)50(28-45(53)54)27-32-10-4-3-5-11-32/h3-24,41-42,44,49H,25-29H2,1-2H3,(H,53,54)/t41?,42-,44+/m1/s1.

What are the key properties of 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid?

2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid has a molecular weight of 789.89 g/mol, XLogP of 8.43, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-[2-(1H-indol-2-yl)-1-[(2S,5R)-4-(4-methylbenzoyl)oxy-5-[(4-methylbenzoyl)oxymethyl]oxolan-2-yl]indol-3-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 171347414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).