2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide

C56H72N14O10 — CID 153399435

IUPAC2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCC(=O)N3CCN(c4ccc(Nc5ncc6nnn(-c7ccc(OC)c(OC)c7)c6n5)cc4)CC3)c3ccc(OC)cc3n2C)CC1)C1CCCCC1
InChIInChI=1S/C56H72N14O10/c1-36(57-2)52(72)61-49(37-10-8-7-9-11-37)54(74)68-25-27-69(28-26-68)55(75)50-48(42-18-17-41(76-4)33-44(42)65(50)3)53(73)58-20-29-79-30-31-80-35-47(71)67-23-21-66(22-24-67)39-14-12-38(13-15-39)60-56-59-34-43-51(62-56)70(64-63-43)40-16-19-45(77-5)46(32-40)78-6/h12-19,32-34,36-37,49,57H,7-11,20-31,35H2,1-6H3,(H,58,73)(H,61,72)(H,59,60,62)/t36-,49-/m0/s1
InChIKeyVZTSLYCVUFVTTG-ZRQWKULWSA-N
MW1101.28 g/mol
LogP3.54
Rot. Bonds22

About 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide

2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide (PubChem CID 153399435) has the molecular formula C56H72N14O10 and a molecular weight of 1101.28 g/mol. Its IUPAC name is 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide.

Molecular Properties

Compound Name2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide
PubChem CID153399435
Molecular FormulaC56H72N14O10
Molecular Weight1101.28 g/mol
Exact Mass1100.56
IUPAC Name2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCC(=O)N3CCN(c4ccc(Nc5ncc6nnn(-c7ccc(OC)c(OC)c7)c6n5)cc4)CC3)c3ccc(OC)cc3n2C)CC1)C1CCCCC1
InChIInChI=1S/C56H72N14O10/c1-36(57-2)52(72)61-49(37-10-8-7-9-11-37)54(74)68-25-27-69(28-26-68)55(75)50-48(42-18-17-41(76-4)33-44(42)65(50)3)53(73)58-20-29-79-30-31-80-35-47(71)67-23-21-66(22-24-67)39-14-12-38(13-15-39)60-56-59-34-43-51(62-56)70(64-63-43)40-16-19-45(77-5)46(32-40)78-6/h12-19,32-34,36-37,49,57H,7-11,20-31,35H2,1-6H3,(H,58,73)(H,61,72)(H,59,60,62)/t36-,49-/m0/s1
InChIKeyVZTSLYCVUFVTTG-ZRQWKULWSA-N
XLogP3.54
TPSA254.00 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.28
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide?
The IUPAC name of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide (CID 153399435) is 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide.
What is the SMILES notation for 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide?
The canonical SMILES for 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCC(=O)N3CCN(c4ccc(Nc5ncc6nnn(-c7ccc(OC)c(OC)c7)c6n5)cc4)CC3)c3ccc(OC)cc3n2C)CC1)C1CCCCC1.
What is the InChIKey of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide?
The InChIKey is VZTSLYCVUFVTTG-ZRQWKULWSA-N. The full InChI is InChI=1S/C56H72N14O10/c1-36(57-2)52(72)61-49(37-10-8-7-9-11-37)54(74)68-25-27-69(28-26-68)55(75)50-48(42-18-17-41(76-4)33-44(42)65(50)3)53(73)58-20-29-79-30-31-80-35-47(71)67-23-21-66(22-24-67)39-14-12-38(13-15-39)60-56-59-34-43-51(62-56)70(64-63-43)40-16-19-45(77-5)46(32-40)78-6/h12-19,32-34,36-37,49,57H,7-11,20-31,35H2,1-6H3,(H,58,73)(H,61,72)(H,59,60,62)/t36-,49-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide?
2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide has a molecular weight of 1101.28 g/mol, XLogP of 3.54, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]piperazine-1-carbonyl]-N-[2-[2-[2-[4-[4-[[3-(3,4-dimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethyl]-6-methoxy-1-methylindole-3-carboxamide is sourced from PubChem (CID 153399435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).