N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide

C54H62F2N12O6S — CID 162365687

About N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide

N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide (PubChem CID 162365687) has the molecular formula C54H62F2N12O6S and a molecular weight of 1045.23 g/mol. Its IUPAC name is N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide.

Molecular Properties

• Compound Name: N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide
• PubChem CID: 162365687
• Molecular Formula: C54H62F2N12O6S
• Molecular Weight: 1045.23 g/mol
• Exact Mass: 1044.46
• IUPAC Name: N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2=C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N(C)CCCn2c(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)nnc2-c2ccncn2)C(C)(C)C)cc1
• InChI: InChI=1S/C54H62F2N12O6S/c1-34-48(75-33-62-34)36-20-18-35(19-21-36)28-59-52(73)44-27-39(69)31-68(44)53(74)49(54(2,3)4)63-46(70)16-7-6-8-17-47(71)66(5)24-11-25-67-45(64-65-50(67)43-22-23-57-32-61-43)30-58-38-13-9-12-37(26-38)51(72)60-29-40-41(55)14-10-15-42(40)56/h9-10,12-15,18-23,26-27,32-33,39,49,58,69H,6-8,11,16-17,24-25,28-31H2,1-5H3,(H,59,73)(H,60,72)(H,63,70)/t39-,49-/m1/s1
• InChIKey: SHLMQIZRXNFNBO-JXEGDCPISA-N
• XLogP: 6.72
• TPSA: 229.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.23
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide?

The IUPAC name of N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide (CID 162365687) is N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide.

What is the SMILES notation for N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide?

The canonical SMILES for N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide is Cc1ncsc1-c1ccc(CNC(=O)C2=C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N(C)CCCn2c(CNc3cccc(C(=O)NCc4c(F)cccc4F)c3)nnc2-c2ccncn2)C(C)(C)C)cc1.

What is the InChIKey of N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide?

The InChIKey is SHLMQIZRXNFNBO-JXEGDCPISA-N. The full InChI is InChI=1S/C54H62F2N12O6S/c1-34-48(75-33-62-34)36-20-18-35(19-21-36)28-59-52(73)44-27-39(69)31-68(44)53(74)49(54(2,3)4)63-46(70)16-7-6-8-17-47(71)66(5)24-11-25-67-45(64-65-50(67)43-22-23-57-32-61-43)30-58-38-13-9-12-37(26-38)51(72)60-29-40-41(55)14-10-15-42(40)56/h9-10,12-15,18-23,26-27,32-33,39,49,58,69H,6-8,11,16-17,24-25,28-31H2,1-5H3,(H,59,73)(H,60,72)(H,63,70)/t39-,49-/m1/s1.

What are the key properties of N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide?

N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide has a molecular weight of 1045.23 g/mol, XLogP of 6.72, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[3-[[3-[(2,6-difluorophenyl)methylcarbamoyl]anilino]methyl]-5-pyrimidin-4-yl-1,2,4-triazol-4-yl]propyl]-N-[(2S)-1-[(3R)-3-hydroxy-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]-2,3-dihydropyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-N'-methylheptanediamide is sourced from PubChem (CID 162365687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).