(3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C68H66F2N10O8 — CID 167160859

About (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 167160859) has the molecular formula C68H66F2N10O8 and a molecular weight of 1189.33 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• PubChem CID: 167160859
• Molecular Formula: C68H66F2N10O8
• Molecular Weight: 1189.33 g/mol
• Exact Mass: 1188.50
• IUPAC Name: (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
• SMILES: O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(F)c(-c3cccc4c(C[C@H]5NC(=O)[C@H](Cc6ccc(F)cc6)NC(=O)[C@H]6CCCN6C(=O)[C@H](Cc6ccccc6)NC5=O)c[nH]c34)c2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C68H66F2N10O8/c69-45-25-22-41(23-26-45)32-53-62(82)74-55(64(84)77-56(33-40-14-5-2-6-15-40)67(87)79-28-10-20-58(79)66(86)76-53)36-44-38-72-60-47(44)17-9-18-48(60)49-30-42(24-27-50(49)70)34-57-68(88)80-29-11-21-59(80)65(85)75-52(31-39-12-3-1-4-13-39)61(81)73-54(63(83)78-57)35-43-37-71-51-19-8-7-16-46(43)51/h1-9,12-19,22-27,30,37-38,52-59,71-72H,10-11,20-21,28-29,31-36H2,(H,73,81)(H,74,82)(H,75,85)(H,76,86)(H,77,84)(H,78,83)/t52-,53-,54+,55+,56-,57-,58+,59+/m0/s1
• InChIKey: DAZQKDFQAVXPHM-NNFZOZNXSA-N
• XLogP: 5.57
• TPSA: 246.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.33
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The IUPAC name of (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 167160859) is (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

What is the SMILES notation for (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The canonical SMILES for (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(F)c(-c3cccc4c(C[C@H]5NC(=O)[C@H](Cc6ccc(F)cc6)NC(=O)[C@H]6CCCN6C(=O)[C@H](Cc6ccccc6)NC5=O)c[nH]c34)c2)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1Cc1ccccc1.

What is the InChIKey of (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

The InChIKey is DAZQKDFQAVXPHM-NNFZOZNXSA-N. The full InChI is InChI=1S/C68H66F2N10O8/c69-45-25-22-41(23-26-45)32-53-62(82)74-55(64(84)77-56(33-40-14-5-2-6-15-40)67(87)79-28-10-20-58(79)66(86)76-53)36-44-38-72-60-47(44)17-9-18-48(60)49-30-42(24-27-50(49)70)34-57-68(88)80-29-11-21-59(80)65(85)75-52(31-39-12-3-1-4-13-39)61(81)73-54(63(83)78-57)35-43-37-71-51-19-8-7-16-46(43)51/h1-9,12-19,22-27,30,37-38,52-59,71-72H,10-11,20-21,28-29,31-36H2,(H,73,81)(H,74,82)(H,75,85)(H,76,86)(H,77,84)(H,78,83)/t52-,53-,54+,55+,56-,57-,58+,59+/m0/s1.

What are the key properties of (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?

(3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 1189.33 g/mol, XLogP of 5.57, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,9S,12R)-3-benzyl-6-[[7-[5-[[(3S,6R,9S,12R)-9-benzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]-2-fluorophenyl]-1H-indol-3-yl]methyl]-9-[(4-fluorophenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 167160859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).