(3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide

C44H57N13O8 — CID 122190310

IUPAC(3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@@H](n3cc(CCc4ccccc4)nn3)CN2C1=O
InChIInChI=1S/C44H57N13O8/c1-3-24(2)38-44(65)56-23-28(57-22-27(54-55-57)14-13-25-9-5-4-6-10-25)18-35(56)43(64)52-33(17-26-21-49-31-12-8-7-11-29(26)31)41(62)50-32(39(47)60)15-16-48-37(59)19-30(45)40(61)51-34(20-36(46)58)42(63)53-38/h4-12,21-22,24,28,30,32-35,38,49H,3,13-20,23,45H2,1-2H3,(H2,46,58)(H2,47,60)(H,48,59)(H,50,62)(H,51,61)(H,52,64)(H,53,63)/t24-,28-,30+,32-,33-,34-,35-,38-/m1/s1
InChIKeyXLFLWJUNEDJSLR-YNECGJQESA-N
MW896.02 g/mol
LogP-1.49
Rot. Bonds11

About (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide

(3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide (PubChem CID 122190310) has the molecular formula C44H57N13O8 and a molecular weight of 896.02 g/mol. Its IUPAC name is (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide.

Molecular Properties

Compound Name(3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide
PubChem CID122190310
Molecular FormulaC44H57N13O8
Molecular Weight896.02 g/mol
Exact Mass895.45
IUPAC Name(3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@@H](n3cc(CCc4ccccc4)nn3)CN2C1=O
InChIInChI=1S/C44H57N13O8/c1-3-24(2)38-44(65)56-23-28(57-22-27(54-55-57)14-13-25-9-5-4-6-10-25)18-35(56)43(64)52-33(17-26-21-49-31-12-8-7-11-29(26)31)41(62)50-32(39(47)60)15-16-48-37(59)19-30(45)40(61)51-34(20-36(46)58)42(63)53-38/h4-12,21-22,24,28,30,32-35,38,49H,3,13-20,23,45H2,1-2H3,(H2,46,58)(H2,47,60)(H,48,59)(H,50,62)(H,51,61)(H,52,64)(H,53,63)/t24-,28-,30+,32-,33-,34-,35-,38-/m1/s1
InChIKeyXLFLWJUNEDJSLR-YNECGJQESA-N
XLogP-1.49
TPSA324.51 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.02
LogP ≤ 5-1.49
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide?
The IUPAC name of (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide (CID 122190310) is (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide.
What is the SMILES notation for (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide?
The canonical SMILES for (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide is CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2C[C@@H](n3cc(CCc4ccccc4)nn3)CN2C1=O.
What is the InChIKey of (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide?
The InChIKey is XLFLWJUNEDJSLR-YNECGJQESA-N. The full InChI is InChI=1S/C44H57N13O8/c1-3-24(2)38-44(65)56-23-28(57-22-27(54-55-57)14-13-25-9-5-4-6-10-25)18-35(56)43(64)52-33(17-26-21-49-31-12-8-7-11-29(26)31)41(62)50-32(39(47)60)15-16-48-37(59)19-30(45)40(61)51-34(20-36(46)58)42(63)53-38/h4-12,21-22,24,28,30,32-35,38,49H,3,13-20,23,45H2,1-2H3,(H2,46,58)(H2,47,60)(H,48,59)(H,50,62)(H,51,61)(H,52,64)(H,53,63)/t24-,28-,30+,32-,33-,34-,35-,38-/m1/s1.
What are the key properties of (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide?
(3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide has a molecular weight of 896.02 g/mol, XLogP of -1.49, 11 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,15R,18R,21R,23R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-23-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide is sourced from PubChem (CID 122190310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).