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

C48H59N13O8S — CID 134816611

IUPAC(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)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(-c4ccc(-c5cccs5)cc4)nn3)CN2C1=O
InChIInChI=1S/C48H59N13O8S/c1-3-26(2)42-48(69)60-24-30(61-25-37(58-59-61)27-13-15-28(16-14-27)39-12-8-18-70-39)20-38(60)47(68)56-35(19-29-23-53-33-10-5-4-9-31(29)33)45(66)54-34(43(51)64)11-6-7-17-52-41(63)21-32(49)44(65)55-36(22-40(50)62)46(67)57-42/h4-5,8-10,12-16,18,23,25-26,30,32,34-36,38,42,53H,3,6-7,11,17,19-22,24,49H2,1-2H3,(H2,50,62)(H2,51,64)(H,52,63)(H,54,66)(H,55,65)(H,56,68)(H,57,67)/t26-,30-,32-,34-,35-,36-,38-,42-/m0/s1
InChIKeyYIQKJOOKPDWOLS-MTASMREMSA-N
MW978.15 g/mol
LogP0.90
Rot. Bonds10

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

(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide (PubChem CID 134816611) has the molecular formula C48H59N13O8S and a molecular weight of 978.15 g/mol. Its IUPAC name is (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide.

Molecular Properties

Compound Name(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
PubChem CID134816611
Molecular FormulaC48H59N13O8S
Molecular Weight978.15 g/mol
Exact Mass977.43
IUPAC Name(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)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(-c4ccc(-c5cccs5)cc4)nn3)CN2C1=O
InChIInChI=1S/C48H59N13O8S/c1-3-26(2)42-48(69)60-24-30(61-25-37(58-59-61)27-13-15-28(16-14-27)39-12-8-18-70-39)20-38(60)47(68)56-35(19-29-23-53-33-10-5-4-9-31(29)33)45(66)54-34(43(51)64)11-6-7-17-52-41(63)21-32(49)44(65)55-36(22-40(50)62)46(67)57-42/h4-5,8-10,12-16,18,23,25-26,30,32,34-36,38,42,53H,3,6-7,11,17,19-22,24,49H2,1-2H3,(H2,50,62)(H2,51,64)(H,52,63)(H,54,66)(H,55,65)(H,56,68)(H,57,67)/t26-,30-,32-,34-,35-,36-,38-,42-/m0/s1
InChIKeyYIQKJOOKPDWOLS-MTASMREMSA-N
XLogP0.90
TPSA324.51 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.15
LogP ≤ 50.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)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 (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?
The IUPAC name of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide (CID 134816611) is (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide.
What is the SMILES notation for (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?
The canonical SMILES for (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)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(-c4ccc(-c5cccs5)cc4)nn3)CN2C1=O.
What is the InChIKey of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?
The InChIKey is YIQKJOOKPDWOLS-MTASMREMSA-N. The full InChI is InChI=1S/C48H59N13O8S/c1-3-26(2)42-48(69)60-24-30(61-25-37(58-59-61)27-13-15-28(16-14-27)39-12-8-18-70-39)20-38(60)47(68)56-35(19-29-23-53-33-10-5-4-9-31(29)33)45(66)54-34(43(51)64)11-6-7-17-52-41(63)21-32(49)44(65)55-36(22-40(50)62)46(67)57-42/h4-5,8-10,12-16,18,23,25-26,30,32,34-36,38,42,53H,3,6-7,11,17,19-22,24,49H2,1-2H3,(H2,50,62)(H2,51,64)(H,52,63)(H,54,66)(H,55,65)(H,56,68)(H,57,67)/t26-,30-,32-,34-,35-,36-,38-,42-/m0/s1.
What are the key properties of (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?
(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide has a molecular weight of 978.15 g/mol, XLogP of 0.90, 10 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-20-(1H-indol-3-ylmethyl)-2,5,8,11,19,22-hexaoxo-25-[4-(4-thiophen-2-ylphenyl)triazol-1-yl]-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide is sourced from PubChem (CID 134816611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).