[(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate

C58H68F2N10O9 — CID 163551119

IUPAC[(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CC(F)(F)C[C@H]3C(=O)N2C1
InChIInChI=1S/C58H68F2N10O9/c59-58(60)31-50-56(76)69-34-43(79-57(77)63-22-21-61)30-49(69)54(74)65-46(20-17-37-9-3-1-4-10-37)53(73)66-47(28-40-32-64-45-14-8-7-13-44(40)45)51(71)29-41(33-68-25-23-62-24-26-68)52(72)67-48(55(75)70(50)36-58)27-38-15-18-42(19-16-38)78-35-39-11-5-2-6-12-39/h1-16,18-19,32,41,43,46-50,62,64H,17,20-31,33-36,61H2,(H,63,77)(H,65,74)(H,66,73)(H,67,72)/t41-,43+,46-,47+,48-,49-,50-/m0/s1
InChIKeyFJDXTYLNYDXOQO-RQJZOTRSSA-N
MW1087.24 g/mol
LogP3.00
Rot. Bonds15

About [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate

[(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate (PubChem CID 163551119) has the molecular formula C58H68F2N10O9 and a molecular weight of 1087.24 g/mol. Its IUPAC name is [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate
PubChem CID163551119
Molecular FormulaC58H68F2N10O9
Molecular Weight1087.24 g/mol
Exact Mass1086.51
IUPAC Name[(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CC(F)(F)C[C@H]3C(=O)N2C1
InChIInChI=1S/C58H68F2N10O9/c59-58(60)31-50-56(76)69-34-43(79-57(77)63-22-21-61)30-49(69)54(74)65-46(20-17-37-9-3-1-4-10-37)53(73)66-47(28-40-32-64-45-14-8-7-13-44(40)45)51(71)29-41(33-68-25-23-62-24-26-68)52(72)67-48(55(75)70(50)36-58)27-38-15-18-42(19-16-38)78-35-39-11-5-2-6-12-39/h1-16,18-19,32,41,43,46-50,62,64H,17,20-31,33-36,61H2,(H,63,77)(H,65,74)(H,66,73)(H,67,72)/t41-,43+,46-,47+,48-,49-,50-/m0/s1
InChIKeyFJDXTYLNYDXOQO-RQJZOTRSSA-N
XLogP3.00
TPSA249.63 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.24
LogP ≤ 53.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate?
The IUPAC name of [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate (CID 163551119) is [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate.
What is the SMILES notation for [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate?
The canonical SMILES for [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate is NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)C[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3CC(F)(F)C[C@H]3C(=O)N2C1.
What is the InChIKey of [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate?
The InChIKey is FJDXTYLNYDXOQO-RQJZOTRSSA-N. The full InChI is InChI=1S/C58H68F2N10O9/c59-58(60)31-50-56(76)69-34-43(79-57(77)63-22-21-61)30-49(69)54(74)65-46(20-17-37-9-3-1-4-10-37)53(73)66-47(28-40-32-64-45-14-8-7-13-44(40)45)51(71)29-41(33-68-25-23-62-24-26-68)52(72)67-48(55(75)70(50)36-58)27-38-15-18-42(19-16-38)78-35-39-11-5-2-6-12-39/h1-16,18-19,32,41,43,46-50,62,64H,17,20-31,33-36,61H2,(H,63,77)(H,65,74)(H,66,73)(H,67,72)/t41-,43+,46-,47+,48-,49-,50-/m0/s1.
What are the key properties of [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate?
[(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate has a molecular weight of 1087.24 g/mol, XLogP of 3.00, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,9S,12S,15R,18S,21S,23R)-5,5-difluoro-15-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-18-(2-phenylethyl)-9-[(4-phenylmethoxyphenyl)methyl]-12-(piperazin-1-ylmethyl)-1,7,10,16,19-pentazatricyclo[19.3.0.03,7]tetracosan-23-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 163551119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).