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

C107H110FN15O14 — CID 167160800

IUPAC(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3cccc(-c4cccc5c(C[C@H]6NC(=O)[C@H](Cc7ccc(OC(C)(C)C)cc7)NC(=O)[C@H]7CCCN7C(=O)[C@H](Cc7cccc(-c8cccc9c(C[C@H]%10NC(=O)[C@H](Cc%11ccc(F)cc%11)NC(=O)[C@H]%11CCCN%11C(=O)[C@H](Cc%11ccccc%11)NC%10=O)c[nH]c89)c7)NC6=O)c[nH]c45)c3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIInChI=1S/C107H110FN15O14/c1-107(2,3)137-74-42-36-64(37-43-74)51-83-97(126)114-86(57-71-60-111-94-77(25-13-27-79(71)94)67-21-10-19-65(47-67)53-88-105(134)122-45-15-30-91(122)102(131)116-82(50-63-34-40-73(136-4)41-35-63)96(125)112-84(98(127)119-88)55-69-58-109-80-28-9-8-23-75(69)80)100(129)120-89(106(135)123-46-16-31-92(123)103(132)117-83)54-66-20-11-22-68(48-66)76-24-12-26-78-70(59-110-93(76)78)56-85-99(128)118-87(52-61-17-6-5-7-18-61)104(133)121-44-14-29-90(121)101(130)115-81(95(124)113-85)49-62-32-38-72(108)39-33-62/h5-13,17-28,32-43,47-48,58-60,81-92,109-111H,14-16,29-31,44-46,49-57H2,1-4H3,(H,112,125)(H,113,124)(H,114,126)(H,115,130)(H,116,131)(H,117,132)(H,118,128)(H,119,127)(H,120,129)/t81-,82-,83-,84+,85+,86+,87-,88-,89-,90+,91+,92+/m0/s1
InChIKeyHLFNOIZAIVLUAX-VCFCAETLSA-N
MW1849.15 g/mol
LogP9.25
Rot. Bonds22

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

(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 167160800) has the molecular formula C107H110FN15O14 and a molecular weight of 1849.15 g/mol. Its IUPAC name is (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]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-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID167160800
Molecular FormulaC107H110FN15O14
Molecular Weight1849.15 g/mol
Exact Mass1847.83
IUPAC Name(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3cccc(-c4cccc5c(C[C@H]6NC(=O)[C@H](Cc7ccc(OC(C)(C)C)cc7)NC(=O)[C@H]7CCCN7C(=O)[C@H](Cc7cccc(-c8cccc9c(C[C@H]%10NC(=O)[C@H](Cc%11ccc(F)cc%11)NC(=O)[C@H]%11CCCN%11C(=O)[C@H](Cc%11ccccc%11)NC%10=O)c[nH]c89)c7)NC6=O)c[nH]c45)c3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1
InChIInChI=1S/C107H110FN15O14/c1-107(2,3)137-74-42-36-64(37-43-74)51-83-97(126)114-86(57-71-60-111-94-77(25-13-27-79(71)94)67-21-10-19-65(47-67)53-88-105(134)122-45-15-30-91(122)102(131)116-82(50-63-34-40-73(136-4)41-35-63)96(125)112-84(98(127)119-88)55-69-58-109-80-28-9-8-23-75(69)80)100(129)120-89(106(135)123-46-16-31-92(123)103(132)117-83)54-66-20-11-22-68(48-66)76-24-12-26-78-70(59-110-93(76)78)56-85-99(128)118-87(52-61-17-6-5-7-18-61)104(133)121-44-14-29-90(121)101(130)115-81(95(124)113-85)49-62-32-38-72(108)39-33-62/h5-13,17-28,32-43,47-48,58-60,81-92,109-111H,14-16,29-31,44-46,49-57H2,1-4H3,(H,112,125)(H,113,124)(H,114,126)(H,115,130)(H,116,131)(H,117,132)(H,118,128)(H,119,127)(H,120,129)/t81-,82-,83-,84+,85+,86+,87-,88-,89-,90+,91+,92+/m0/s1
InChIKeyHLFNOIZAIVLUAX-VCFCAETLSA-N
XLogP9.25
TPSA388.66 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001849.15
LogP ≤ 59.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]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-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 167160800) is (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]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-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]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-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is COc1ccc(C[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](Cc3cccc(-c4cccc5c(C[C@H]6NC(=O)[C@H](Cc7ccc(OC(C)(C)C)cc7)NC(=O)[C@H]7CCCN7C(=O)[C@H](Cc7cccc(-c8cccc9c(C[C@H]%10NC(=O)[C@H](Cc%11ccc(F)cc%11)NC(=O)[C@H]%11CCCN%11C(=O)[C@H](Cc%11ccccc%11)NC%10=O)c[nH]c89)c7)NC6=O)c[nH]c45)c3)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)cc1.
What is the InChIKey of (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is HLFNOIZAIVLUAX-VCFCAETLSA-N. The full InChI is InChI=1S/C107H110FN15O14/c1-107(2,3)137-74-42-36-64(37-43-74)51-83-97(126)114-86(57-71-60-111-94-77(25-13-27-79(71)94)67-21-10-19-65(47-67)53-88-105(134)122-45-15-30-91(122)102(131)116-82(50-63-34-40-73(136-4)41-35-63)96(125)112-84(98(127)119-88)55-69-58-109-80-28-9-8-23-75(69)80)100(129)120-89(106(135)123-46-16-31-92(123)103(132)117-83)54-66-20-11-22-68(48-66)76-24-12-26-78-70(59-110-93(76)78)56-85-99(128)118-87(52-61-17-6-5-7-18-61)104(133)121-44-14-29-90(121)101(130)115-81(95(124)113-85)49-62-32-38-72(108)39-33-62/h5-13,17-28,32-43,47-48,58-60,81-92,109-111H,14-16,29-31,44-46,49-57H2,1-4H3,(H,112,125)(H,113,124)(H,114,126)(H,115,130)(H,116,131)(H,117,132)(H,118,128)(H,119,127)(H,120,129)/t81-,82-,83-,84+,85+,86+,87-,88-,89-,90+,91+,92+/m0/s1.
What are the key properties of (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 1849.15 g/mol, XLogP of 9.25, 22 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R)-3-benzyl-9-[(4-fluorophenyl)methyl]-6-[[7-[3-[[(3S,6R,9S,12R)-6-[[7-[3-[[(3S,6R,9S,12R)-6-(1H-indol-3-ylmethyl)-9-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-9-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-3-yl]methyl]phenyl]-1H-indol-3-yl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 167160800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).