[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate

C59H67N11O9 — CID 166858083

IUPAC[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](c3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
InChIInChI=1S/C59H67N11O9/c60-24-25-62-59(77)79-44-33-51-56(74)68-52(41-16-8-3-9-17-41)57(75)65-48(32-42-34-63-46-19-11-10-18-45(42)46)54(72)67-50(36-69-28-26-61-27-29-69)55(73)64-47(30-39-20-22-43(23-21-39)78-37-40-14-6-2-7-15-40)53(71)66-49(58(76)70(51)35-44)31-38-12-4-1-5-13-38/h1-23,34,44,47-52,61,63H,24-33,35-37,60H2,(H,62,77)(H,64,73)(H,65,75)(H,66,71)(H,67,72)(H,68,74)/t44-,47+,48-,49+,50+,51+,52+/m1/s1
InChIKeyVCEFDWXPFQHNFA-CCSJODSISA-N
MW1074.25 g/mol
LogP2.14
Rot. Bonds15

About [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate

[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (PubChem CID 166858083) has the molecular formula C59H67N11O9 and a molecular weight of 1074.25 g/mol. Its IUPAC name is [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate.

Molecular Properties

Compound Name[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
PubChem CID166858083
Molecular FormulaC59H67N11O9
Molecular Weight1074.25 g/mol
Exact Mass1073.51
IUPAC Name[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
SMILESNCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](c3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1
InChIInChI=1S/C59H67N11O9/c60-24-25-62-59(77)79-44-33-51-56(74)68-52(41-16-8-3-9-17-41)57(75)65-48(32-42-34-63-46-19-11-10-18-45(42)46)54(72)67-50(36-69-28-26-61-27-29-69)55(73)64-47(30-39-20-22-43(23-21-39)78-37-40-14-6-2-7-15-40)53(71)66-49(58(76)70(51)35-44)31-38-12-4-1-5-13-38/h1-23,34,44,47-52,61,63H,24-33,35-37,60H2,(H,62,77)(H,64,73)(H,65,75)(H,66,71)(H,67,72)(H,68,74)/t44-,47+,48-,49+,50+,51+,52+/m1/s1
InChIKeyVCEFDWXPFQHNFA-CCSJODSISA-N
XLogP2.14
TPSA270.45 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.25
LogP ≤ 52.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate with MolForge

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Related Compounds

[(6S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 166858148
[(3S,6S,9S,12R,15S,18S,20R)-3-[(4-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 147776078
[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-6-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 166858067
[(3S,6S,9S,12R,15S,18S,20R)-3-[(3-chlorophenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 166858175
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;2,2,2-trifluoroacetic acid
CID 169445356
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gallium-68(3+)
CID 56946867
[(3S,6S,9S,12R,15R,18S,20R)-12-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-2,5,8,11,14,17-hexaoxo-15-(2-phenylethyl)-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperidin-4-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate
CID 166858080
[(1S,5R,7S,10S,13R,16S,21S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,22-pentaoxo-10-(2-phenylethyl)-21-[(4-phenylmethoxyphenyl)methyl]-16-(piperazin-1-ylmethyl)-18-oxa-3,9,12,15,20,23-hexazatetracyclo[21.5.0.03,7.017,19]octacosan-5-yl] N-(2-aminoethyl)carbamate
CID 166858017
[(1S,5R,7S,10S,13R,16R,19S)-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperidin-4-ylmethyl)-3,9,12,18,21-pentazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate
CID 163745984
[(1S,5R,7S,10S,13R,16S,19S)-19-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]-13-(1H-indol-3-ylmethyl)-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.8.0.03,7.023,28]nonacosa-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate
CID 166857850
[(1S,5R,7S,10S,13S,16S,19S)-13-[2-(1H-indol-3-yl)ethyl]-2,8,11,14,17,20-hexaoxo-10-(2-phenylethyl)-19-[(4-phenylmethoxyphenyl)methyl]-16-(piperidin-4-ylmethyl)-3,9,12,15,18,21-hexazatetracyclo[19.9.0.03,7.023,28]triaconta-23,25,27-trien-5-yl] N-(2-aminoethyl)carbamate
CID 166858169
[(3S,6R,9R,15R,18S)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate;[(3S,6R,9R,15R,18S)-3-benzyl-9-[4-(methylamino)butyl]-12-[(1-methylindol-3-yl)methyl]-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-20-yl] N-[2-(methylamino)ethyl]carbamate
CID 162100521

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
The IUPAC name of [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate (CID 166858083) is [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate.
What is the SMILES notation for [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
The canonical SMILES for [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate is NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](c3ccccc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CN3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1.
What is the InChIKey of [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
The InChIKey is VCEFDWXPFQHNFA-CCSJODSISA-N. The full InChI is InChI=1S/C59H67N11O9/c60-24-25-62-59(77)79-44-33-51-56(74)68-52(41-16-8-3-9-17-41)57(75)65-48(32-42-34-63-46-19-11-10-18-45(42)46)54(72)67-50(36-69-28-26-61-27-29-69)55(73)64-47(30-39-20-22-43(23-21-39)78-37-40-14-6-2-7-15-40)53(71)66-49(58(76)70(51)35-44)31-38-12-4-1-5-13-38/h1-23,34,44,47-52,61,63H,24-33,35-37,60H2,(H,62,77)(H,64,73)(H,65,75)(H,66,71)(H,67,72)(H,68,74)/t44-,47+,48-,49+,50+,51+,52+/m1/s1.
What are the key properties of [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate?
[(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate has a molecular weight of 1074.25 g/mol, XLogP of 2.14, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,9S,12R,15S,18S,20R)-3-benzyl-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-9-(piperazin-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate is sourced from PubChem (CID 166858083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).