(3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide

C46H61N13O8 — CID 122190307

IUPAC(3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCCC[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/C46H61N13O8/c1-3-26(2)40-46(67)58-25-30(59-24-29(56-57-59)17-16-27-11-5-4-6-12-27)20-37(58)45(66)54-35(19-28-23-51-33-14-8-7-13-31(28)33)43(64)52-34(41(49)62)15-9-10-18-50-39(61)21-32(47)42(63)53-36(22-38(48)60)44(65)55-40/h4-8,11-14,23-24,26,30,32,34-37,40,51H,3,9-10,15-22,25,47H2,1-2H3,(H2,48,60)(H2,49,62)(H,50,61)(H,52,64)(H,53,63)(H,54,66)(H,55,65)/t26-,30-,32+,34-,35-,36-,37-,40-/m1/s1
InChIKeyMWZLPCAQVHGKEH-XCBIVGIJSA-N
MW924.08 g/mol
LogP-0.71
Rot. Bonds11

About (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide

(3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide (PubChem CID 122190307) has the molecular formula C46H61N13O8 and a molecular weight of 924.08 g/mol. Its IUPAC name is (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide.

Molecular Properties

Compound Name(3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
PubChem CID122190307
Molecular FormulaC46H61N13O8
Molecular Weight924.08 g/mol
Exact Mass923.48
IUPAC Name(3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCCC[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/C46H61N13O8/c1-3-26(2)40-46(67)58-25-30(59-24-29(56-57-59)17-16-27-11-5-4-6-12-27)20-37(58)45(66)54-35(19-28-23-51-33-14-8-7-13-31(28)33)43(64)52-34(41(49)62)15-9-10-18-50-39(61)21-32(47)42(63)53-36(22-38(48)60)44(65)55-40/h4-8,11-14,23-24,26,30,32,34-37,40,51H,3,9-10,15-22,25,47H2,1-2H3,(H2,48,60)(H2,49,62)(H,50,61)(H,52,64)(H,53,63)(H,54,66)(H,55,65)/t26-,30-,32+,34-,35-,36-,37-,40-/m1/s1
InChIKeyMWZLPCAQVHGKEH-XCBIVGIJSA-N
XLogP-0.71
TPSA324.51 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.08
LogP ≤ 5-0.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?
The IUPAC name of (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide (CID 122190307) is (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide.
What is the SMILES notation for (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?
The canonical SMILES for (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide is CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCCC[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,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?
The InChIKey is MWZLPCAQVHGKEH-XCBIVGIJSA-N. The full InChI is InChI=1S/C46H61N13O8/c1-3-26(2)40-46(67)58-25-30(59-24-29(56-57-59)17-16-27-11-5-4-6-12-27)20-37(58)45(66)54-35(19-28-23-51-33-14-8-7-13-31(28)33)43(64)52-34(41(49)62)15-9-10-18-50-39(61)21-32(47)42(63)53-36(22-38(48)60)44(65)55-40/h4-8,11-14,23-24,26,30,32,34-37,40,51H,3,9-10,15-22,25,47H2,1-2H3,(H2,48,60)(H2,49,62)(H,50,61)(H,52,64)(H,53,63)(H,54,66)(H,55,65)/t26-,30-,32+,34-,35-,36-,37-,40-/m1/s1.
What are the key properties of (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?
(3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide has a molecular weight of 924.08 g/mol, XLogP of -0.71, 11 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,17R,20R,23R,25R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide is sourced from PubChem (CID 122190307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).