(3S,6S,17S,20S,23S,25S)-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

C48H58N12O8S — CID 134815592

IUPAC(3S,6S,17S,20S,23S,25S)-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)CCC(=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/C48H58N12O8S/c1-3-27(2)43-48(68)59-25-31(60-26-37(57-58-60)28-13-15-29(16-14-28)39-12-8-20-69-39)22-38(59)47(67)55-35(21-30-24-52-33-10-5-4-9-32(30)33)45(65)54-34(44(50)64)11-6-7-19-51-41(62)17-18-42(63)53-36(23-40(49)61)46(66)56-43/h4-5,8-10,12-16,20,24,26-27,31,34-36,38,43,52H,3,6-7,11,17-19,21-23,25H2,1-2H3,(H2,49,61)(H2,50,64)(H,51,62)(H,53,63)(H,54,65)(H,55,67)(H,56,66)/t27-,31-,34-,35-,36-,38-,43-/m0/s1
InChIKeyZMUFDOQRFBTZJE-CMTWMOFQSA-N
MW963.13 g/mol
LogP1.97
Rot. Bonds10

About (3S,6S,17S,20S,23S,25S)-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,17S,20S,23S,25S)-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 134815592) has the molecular formula C48H58N12O8S and a molecular weight of 963.13 g/mol. Its IUPAC name is (3S,6S,17S,20S,23S,25S)-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,17S,20S,23S,25S)-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 CID134815592
Molecular FormulaC48H58N12O8S
Molecular Weight963.13 g/mol
Exact Mass962.42
IUPAC Name(3S,6S,17S,20S,23S,25S)-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)CCC(=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/C48H58N12O8S/c1-3-27(2)43-48(68)59-25-31(60-26-37(57-58-60)28-13-15-29(16-14-28)39-12-8-20-69-39)22-38(59)47(67)55-35(21-30-24-52-33-10-5-4-9-32(30)33)45(65)54-34(44(50)64)11-6-7-19-51-41(62)17-18-42(63)53-36(23-40(49)61)46(66)56-43/h4-5,8-10,12-16,20,24,26-27,31,34-36,38,43,52H,3,6-7,11,17-19,21-23,25H2,1-2H3,(H2,49,61)(H2,50,64)(H,51,62)(H,53,63)(H,54,65)(H,55,67)(H,56,66)/t27-,31-,34-,35-,36-,38-,43-/m0/s1
InChIKeyZMUFDOQRFBTZJE-CMTWMOFQSA-N
XLogP1.97
TPSA298.49 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.13
LogP ≤ 51.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (3S,6S,17S,20S,23S,25S)-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,17S,20S,23S,25S)-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,17S,20S,23S,25S)-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 134815592) is (3S,6S,17S,20S,23S,25S)-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,17S,20S,23S,25S)-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,17S,20S,23S,25S)-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)CCC(=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,17S,20S,23S,25S)-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 ZMUFDOQRFBTZJE-CMTWMOFQSA-N. The full InChI is InChI=1S/C48H58N12O8S/c1-3-27(2)43-48(68)59-25-31(60-26-37(57-58-60)28-13-15-29(16-14-28)39-12-8-20-69-39)22-38(59)47(67)55-35(21-30-24-52-33-10-5-4-9-32(30)33)45(65)54-34(44(50)64)11-6-7-19-51-41(62)17-18-42(63)53-36(23-40(49)61)46(66)56-43/h4-5,8-10,12-16,20,24,26-27,31,34-36,38,43,52H,3,6-7,11,17-19,21-23,25H2,1-2H3,(H2,49,61)(H2,50,64)(H,51,62)(H,53,63)(H,54,65)(H,55,67)(H,56,66)/t27-,31-,34-,35-,36-,38-,43-/m0/s1.
What are the key properties of (3S,6S,17S,20S,23S,25S)-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,17S,20S,23S,25S)-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 963.13 g/mol, XLogP of 1.97, 10 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,17S,20S,23S,25S)-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 134815592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).