(3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide

C45H59N13O8 — CID 122190308

IUPAC(3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCC[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/C45H59N13O8/c1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)16-15-26-10-5-4-6-11-26)19-36(57)44(65)53-34(18-27-22-50-32-13-8-7-12-30(27)32)42(63)51-33(40(48)61)14-9-17-49-38(60)20-31(46)41(62)52-35(21-37(47)59)43(64)54-39/h4-8,10-13,22-23,25,29,31,33-36,39,50H,3,9,14-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64)/t25-,29-,31+,33-,34-,35-,36-,39-/m1/s1
InChIKeyNAAVGMFRRSVHLV-SUKZSKAOSA-N
MW910.05 g/mol
LogP-1.10
Rot. Bonds11

About (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide

(3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide (PubChem CID 122190308) has the molecular formula C45H59N13O8 and a molecular weight of 910.05 g/mol. Its IUPAC name is (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide.

Molecular Properties

Compound Name(3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide
PubChem CID122190308
Molecular FormulaC45H59N13O8
Molecular Weight910.05 g/mol
Exact Mass909.46
IUPAC Name(3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide
SMILESCC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCC[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/C45H59N13O8/c1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)16-15-26-10-5-4-6-11-26)19-36(57)44(65)53-34(18-27-22-50-32-13-8-7-12-30(27)32)42(63)51-33(40(48)61)14-9-17-49-38(60)20-31(46)41(62)52-35(21-37(47)59)43(64)54-39/h4-8,10-13,22-23,25,29,31,33-36,39,50H,3,9,14-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64)/t25-,29-,31+,33-,34-,35-,36-,39-/m1/s1
InChIKeyNAAVGMFRRSVHLV-SUKZSKAOSA-N
XLogP-1.10
TPSA324.51 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.05
LogP ≤ 5-1.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide?
The IUPAC name of (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide (CID 122190308) is (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide.
What is the SMILES notation for (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide?
The canonical SMILES for (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide is CC[C@@H](C)[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](N)CC(=O)NCCC[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,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide?
The InChIKey is NAAVGMFRRSVHLV-SUKZSKAOSA-N. The full InChI is InChI=1S/C45H59N13O8/c1-3-25(2)39-45(66)57-24-29(58-23-28(55-56-58)16-15-26-10-5-4-6-11-26)19-36(57)44(65)53-34(18-27-22-50-32-13-8-7-12-30(27)32)42(63)51-33(40(48)61)14-9-17-49-38(60)20-31(46)41(62)52-35(21-37(47)59)43(64)54-39/h4-8,10-13,22-23,25,29,31,33-36,39,50H,3,9,14-21,24,46H2,1-2H3,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64)/t25-,29-,31+,33-,34-,35-,36-,39-/m1/s1.
What are the key properties of (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide?
(3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide has a molecular weight of 910.05 g/mol, XLogP of -1.10, 11 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,9S,16R,19R,22R,24R)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2R)-butan-2-yl]-19-(1H-indol-3-ylmethyl)-2,5,8,11,18,21-hexaoxo-24-[4-(2-phenylethyl)triazol-1-yl]-1,4,7,12,17,20-hexazabicyclo[20.3.0]pentacosane-16-carboxamide is sourced from PubChem (CID 122190308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).