N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C65H86N12O9S — CID 169188605

IUPACN-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(NC(=O)CCCCCOCCOCCOCCCCCCOc3cccc([C@@H](C)NC(=O)c4cccc(NCc5nnc(-c6ccncn6)n5C)c4)c3)c2)cs1)C1CCCCC1
InChIInChI=1S/C65H86N12O9S/c1-45(70-63(81)50-23-16-24-51(40-50)68-42-57-74-75-61(76(57)4)54-29-30-67-44-69-54)48-21-17-26-53(41-48)86-34-14-6-5-12-32-83-35-37-85-38-36-84-33-13-8-11-28-58(78)71-52-25-15-22-49(39-52)60(79)55-43-87-64(72-55)56-27-18-31-77(56)65(82)59(47-19-9-7-10-20-47)73-62(80)46(2)66-3/h15-17,21-26,29-30,39-41,43-47,56,59,66,68H,5-14,18-20,27-28,31-38,42H2,1-4H3,(H,70,81)(H,71,78)(H,73,80)/t45-,46+,56+,59+/m1/s1
InChIKeyLXOQVXFIJVVJQO-ROSMQQCTSA-N
MW1211.54 g/mol
LogP9.59
Rot. Bonds36

About N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 169188605) has the molecular formula C65H86N12O9S and a molecular weight of 1211.54 g/mol. Its IUPAC name is N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
PubChem CID169188605
Molecular FormulaC65H86N12O9S
Molecular Weight1211.54 g/mol
Exact Mass1210.64
IUPAC NameN-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(NC(=O)CCCCCOCCOCCOCCCCCCOc3cccc([C@@H](C)NC(=O)c4cccc(NCc5nnc(-c6ccncn6)n5C)c4)c3)c2)cs1)C1CCCCC1
InChIInChI=1S/C65H86N12O9S/c1-45(70-63(81)50-23-16-24-51(40-50)68-42-57-74-75-61(76(57)4)54-29-30-67-44-69-54)48-21-17-26-53(41-48)86-34-14-6-5-12-32-83-35-37-85-38-36-84-33-13-8-11-28-58(78)71-52-25-15-22-49(39-52)60(79)55-43-87-64(72-55)56-27-18-31-77(56)65(82)59(47-19-9-7-10-20-47)73-62(80)46(2)66-3/h15-17,21-26,29-30,39-41,43-47,56,59,66,68H,5-14,18-20,27-28,31-38,42H2,1-4H3,(H,70,81)(H,71,78)(H,73,80)/t45-,46+,56+,59+/m1/s1
InChIKeyLXOQVXFIJVVJQO-ROSMQQCTSA-N
XLogP9.59
TPSA255.04 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.54
LogP ≤ 59.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The IUPAC name of N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 169188605) is N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.
What is the SMILES notation for N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The canonical SMILES for N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(NC(=O)CCCCCOCCOCCOCCCCCCOc3cccc([C@@H](C)NC(=O)c4cccc(NCc5nnc(-c6ccncn6)n5C)c4)c3)c2)cs1)C1CCCCC1.
What is the InChIKey of N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
The InChIKey is LXOQVXFIJVVJQO-ROSMQQCTSA-N. The full InChI is InChI=1S/C65H86N12O9S/c1-45(70-63(81)50-23-16-24-51(40-50)68-42-57-74-75-61(76(57)4)54-29-30-67-44-69-54)48-21-17-26-53(41-48)86-34-14-6-5-12-32-83-35-37-85-38-36-84-33-13-8-11-28-58(78)71-52-25-15-22-49(39-52)60(79)55-43-87-64(72-55)56-27-18-31-77(56)65(82)59(47-19-9-7-10-20-47)73-62(80)46(2)66-3/h15-17,21-26,29-30,39-41,43-47,56,59,66,68H,5-14,18-20,27-28,31-38,42H2,1-4H3,(H,70,81)(H,71,78)(H,73,80)/t45-,46+,56+,59+/m1/s1.
What are the key properties of N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?
N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 1211.54 g/mol, XLogP of 9.59, 36 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-[6-[2-[2-[6-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]anilino]-6-oxohexoxy]ethoxy]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 169188605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).