(3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C64H68N24O11 — CID 73293546

IUPAC(3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESO=C1N[C@H](CCCCNc2ccc([N+](=O)[O-])c3nonc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]cn1
InChIInChI=1S/C64H68N24O11/c89-57-46(11-5-6-14-70-45-12-13-54(88(97)98)56-55(45)86-99-87-56)78-60(92)49(17-36-24-65-29-73-36)82-59(91)48(16-35-23-72-44-10-4-2-8-42(35)44)79-58(90)47(15-34-22-71-43-9-3-1-7-41(34)43)80-61(93)51(19-38-26-67-31-75-38)83-63(95)53(21-40-28-69-33-77-40)85-64(96)52(20-39-27-68-32-76-39)84-62(94)50(81-57)18-37-25-66-30-74-37/h1-4,7-10,12-13,22-33,46-53,70-72H,5-6,11,14-21H2,(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,78,92)(H,79,90)(H,80,93)(H,81,89)(H,82,91)(H,83,95)(H,84,94)(H,85,96)/t46-,47+,48-,49+,50+,51-,52-,53+/m1/s1
InChIKeyUEYXKDDXCQYBHE-PSWQDEDUSA-N
MW1349.40 g/mol
LogP0.88
Rot. Bonds21

About (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 73293546) has the molecular formula C64H68N24O11 and a molecular weight of 1349.40 g/mol. Its IUPAC name is (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name(3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID73293546
Molecular FormulaC64H68N24O11
Molecular Weight1349.40 g/mol
Exact Mass1348.55
IUPAC Name(3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESO=C1N[C@H](CCCCNc2ccc([N+](=O)[O-])c3nonc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]cn1
InChIInChI=1S/C64H68N24O11/c89-57-46(11-5-6-14-70-45-12-13-54(88(97)98)56-55(45)86-99-87-56)78-60(92)49(17-36-24-65-29-73-36)82-59(91)48(16-35-23-72-44-10-4-2-8-42(35)44)79-58(90)47(15-34-22-71-43-9-3-1-7-41(34)43)80-61(93)51(19-38-26-67-31-75-38)83-63(95)53(21-40-28-69-33-77-40)85-64(96)52(20-39-27-68-32-76-39)84-62(94)50(81-57)18-37-25-66-30-74-37/h1-4,7-10,12-13,22-33,46-53,70-72H,5-6,11,14-21H2,(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,78,92)(H,79,90)(H,80,93)(H,81,89)(H,82,91)(H,83,95)(H,84,94)(H,85,96)/t46-,47+,48-,49+,50+,51-,52-,53+/m1/s1
InChIKeyUEYXKDDXCQYBHE-PSWQDEDUSA-N
XLogP0.88
TPSA501.87 Ų
H-Bond Donors16
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.40
LogP ≤ 50.88
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 73293546) is (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is O=C1N[C@H](CCCCNc2ccc([N+](=O)[O-])c3nonc23)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1Cc1c[nH]cn1.
What is the InChIKey of (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is UEYXKDDXCQYBHE-PSWQDEDUSA-N. The full InChI is InChI=1S/C64H68N24O11/c89-57-46(11-5-6-14-70-45-12-13-54(88(97)98)56-55(45)86-99-87-56)78-60(92)49(17-36-24-65-29-73-36)82-59(91)48(16-35-23-72-44-10-4-2-8-42(35)44)79-58(90)47(15-34-22-71-43-9-3-1-7-41(34)43)80-61(93)51(19-38-26-67-31-75-38)83-63(95)53(21-40-28-69-33-77-40)85-64(96)52(20-39-27-68-32-76-39)84-62(94)50(81-57)18-37-25-66-30-74-37/h1-4,7-10,12-13,22-33,46-53,70-72H,5-6,11,14-21H2,(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,77)(H,78,92)(H,79,90)(H,80,93)(H,81,89)(H,82,91)(H,83,95)(H,84,94)(H,85,96)/t46-,47+,48-,49+,50+,51-,52-,53+/m1/s1.
What are the key properties of (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
(3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 1349.40 g/mol, XLogP of 0.88, 21 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9R,12S,15R,18S,21R,24S)-3,6,9,12,18-pentakis(1H-imidazol-4-ylmethyl)-21,24-bis(1H-indol-3-ylmethyl)-15-[4-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butyl]-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 73293546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).