[(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

C65H76N10O9 — CID 166858169

IUPAC[(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
SMILESNCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N[C@@H](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3Cc4ccccc4CC[C@H]3C(=O)N2C1
InChIInChI=1S/C65H76N10O9/c66-31-34-68-65(82)84-50-37-58-62(79)71-53(26-21-42-11-3-1-4-12-42)59(76)70-54(27-22-47-38-69-52-18-10-9-17-51(47)52)60(77)72-55(35-44-29-32-67-33-30-44)61(78)73-56(36-43-19-24-49(25-20-43)83-41-45-13-5-2-6-14-45)63(80)74-39-48-16-8-7-15-46(48)23-28-57(74)64(81)75(58)40-50/h1-20,24-25,38,44,50,53-58,67,69H,21-23,26-37,39-41,66H2,(H,68,82)(H,70,76)(H,71,79)(H,72,77)(H,73,78)/t50-,53+,54+,55+,56+,57+,58+/m1/s1
InChIKeyAQPKKXWXTXOPRS-HPUIZZGKSA-N
MW1141.38 g/mol
LogP4.90
Rot. Bonds16

About [(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

[(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 (PubChem CID 166858169) has the molecular formula C65H76N10O9 and a molecular weight of 1141.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166858169
Molecular FormulaC65H76N10O9
Molecular Weight1141.38 g/mol
Exact Mass1140.58
IUPAC Name[(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
SMILESNCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N[C@@H](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3Cc4ccccc4CC[C@H]3C(=O)N2C1
InChIInChI=1S/C65H76N10O9/c66-31-34-68-65(82)84-50-37-58-62(79)71-53(26-21-42-11-3-1-4-12-42)59(76)70-54(27-22-47-38-69-52-18-10-9-17-51(47)52)60(77)72-55(35-44-29-32-67-33-30-44)61(78)73-56(36-43-19-24-49(25-20-43)83-41-45-13-5-2-6-14-45)63(80)74-39-48-16-8-7-15-46(48)23-28-57(74)64(81)75(58)40-50/h1-20,24-25,38,44,50,53-58,67,69H,21-23,26-37,39-41,66H2,(H,68,82)(H,70,76)(H,71,79)(H,72,77)(H,73,78)/t50-,53+,54+,55+,56+,57+,58+/m1/s1
InChIKeyAQPKKXWXTXOPRS-HPUIZZGKSA-N
XLogP4.90
TPSA258.42 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.38
LogP ≤ 54.90
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(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
[(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-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-[(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-[(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)-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
[(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
[(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,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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is NCCNC(=O)O[C@@H]1C[C@H]2C(=O)N[C@@H](CCc3ccccc3)C(=O)N[C@@H](CCc3c[nH]c4ccccc34)C(=O)N[C@@H](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3Cc4ccccc4CC[C@H]3C(=O)N2C1.
What is the InChIKey of [(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?
The InChIKey is AQPKKXWXTXOPRS-HPUIZZGKSA-N. The full InChI is InChI=1S/C65H76N10O9/c66-31-34-68-65(82)84-50-37-58-62(79)71-53(26-21-42-11-3-1-4-12-42)59(76)70-54(27-22-47-38-69-52-18-10-9-17-51(47)52)60(77)72-55(35-44-29-32-67-33-30-44)61(78)73-56(36-43-19-24-49(25-20-43)83-41-45-13-5-2-6-14-45)63(80)74-39-48-16-8-7-15-46(48)23-28-57(74)64(81)75(58)40-50/h1-20,24-25,38,44,50,53-58,67,69H,21-23,26-37,39-41,66H2,(H,68,82)(H,70,76)(H,71,79)(H,72,77)(H,73,78)/t50-,53+,54+,55+,56+,57+,58+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1141.38 g/mol, XLogP of 4.90, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 166858169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).