[(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

C64H73N9O9 — CID 163745984

IUPAC[(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
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](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3Cc4ccccc4C[C@H]3C(=O)N2C1
InChIInChI=1S/C64H73N9O9/c65-27-30-67-64(80)82-50-36-56-61(77)69-53(24-21-41-11-3-1-4-12-41)60(76)70-54(33-48-37-68-52-18-10-9-17-51(48)52)58(74)35-47(31-43-25-28-66-29-26-43)59(75)71-55(32-42-19-22-49(23-20-42)81-40-44-13-5-2-6-14-44)62(78)72-38-46-16-8-7-15-45(46)34-57(72)63(79)73(56)39-50/h1-20,22-23,37,43,47,50,53-57,66,68H,21,24-36,38-40,65H2,(H,67,80)(H,69,77)(H,70,76)(H,71,75)/t47-,50-,53+,54-,55+,56+,57+/m1/s1
InChIKeyLLXBUDQMVMDJRF-MSEPRCEHSA-N
MW1112.34 g/mol
LogP5.21
Rot. Bonds15

About [(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

[(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 (PubChem CID 163745984) has the molecular formula C64H73N9O9 and a molecular weight of 1112.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID163745984
Molecular FormulaC64H73N9O9
Molecular Weight1112.34 g/mol
Exact Mass1111.55
IUPAC Name[(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
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](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3Cc4ccccc4C[C@H]3C(=O)N2C1
InChIInChI=1S/C64H73N9O9/c65-27-30-67-64(80)82-50-36-56-61(77)69-53(24-21-41-11-3-1-4-12-41)60(76)70-54(33-48-37-68-52-18-10-9-17-51(48)52)58(74)35-47(31-43-25-28-66-29-26-43)59(75)71-55(32-42-19-22-49(23-20-42)81-40-44-13-5-2-6-14-44)62(78)72-38-46-16-8-7-15-45(46)34-57(72)63(79)73(56)39-50/h1-20,22-23,37,43,47,50,53-57,66,68H,21,24-36,38-40,65H2,(H,67,80)(H,69,77)(H,70,76)(H,71,75)/t47-,50-,53+,54-,55+,56+,57+/m1/s1
InChIKeyLLXBUDQMVMDJRF-MSEPRCEHSA-N
XLogP5.21
TPSA246.39 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001112.34
LogP ≤ 55.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze [(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 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,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,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-[(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)-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,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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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](CC3CCNCC3)C(=O)N[C@@H](Cc3ccc(OCc4ccccc4)cc3)C(=O)N3Cc4ccccc4C[C@H]3C(=O)N2C1.
What is the InChIKey of [(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?
The InChIKey is LLXBUDQMVMDJRF-MSEPRCEHSA-N. The full InChI is InChI=1S/C64H73N9O9/c65-27-30-67-64(80)82-50-36-56-61(77)69-53(24-21-41-11-3-1-4-12-41)60(76)70-54(33-48-37-68-52-18-10-9-17-51(48)52)58(74)35-47(31-43-25-28-66-29-26-43)59(75)71-55(32-42-19-22-49(23-20-42)81-40-44-13-5-2-6-14-44)62(78)72-38-46-16-8-7-15-45(46)34-57(72)63(79)73(56)39-50/h1-20,22-23,37,43,47,50,53-57,66,68H,21,24-36,38-40,65H2,(H,67,80)(H,69,77)(H,70,76)(H,71,75)/t47-,50-,53+,54-,55+,56+,57+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1112.34 g/mol, XLogP of 5.21, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 163745984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).