(7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide

C53H62N16O4S — CID 130364126

IUPAC(7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)CCc1c(C)nc2ncnn2c1C)c1ncc(-c2ccc3ccncc3c2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3c(cnn3C)c2)[nH]1
InChIInChI=1S/C30H35N9O2.C23H27N7O2S/c1-19-24(20(2)39-30(36-19)34-18-35-39)11-12-28(41)37-25(7-5-4-6-8-27(40)31-3)29-33-17-26(38-29)22-10-9-21-13-14-32-16-23(21)15-22;1-24-21(31)7-5-3-4-6-17(29-23(32)20-13-25-14-33-20)22-26-12-18(28-22)15-8-9-19-16(10-15)11-27-30(19)2/h9-10,13-18,25H,4-8,11-12H2,1-3H3,(H,31,40)(H,33,38)(H,37,41);8-14,17H,3-7H2,1-2H3,(H,24,31)(H,26,28)(H,29,32)/t25-;17-/m00/s1
InChIKeyDSWVABLDFBVOKQ-YYKPNZFUSA-N
MW1019.25 g/mol
LogP7.75
Rot. Bonds22

About (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide

(7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide (PubChem CID 130364126) has the molecular formula C53H62N16O4S and a molecular weight of 1019.25 g/mol. Its IUPAC name is (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name(7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
PubChem CID130364126
Molecular FormulaC53H62N16O4S
Molecular Weight1019.25 g/mol
Exact Mass1018.49
IUPAC Name(7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide
SMILESCNC(=O)CCCCC[C@H](NC(=O)CCc1c(C)nc2ncnn2c1C)c1ncc(-c2ccc3ccncc3c2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3c(cnn3C)c2)[nH]1
InChIInChI=1S/C30H35N9O2.C23H27N7O2S/c1-19-24(20(2)39-30(36-19)34-18-35-39)11-12-28(41)37-25(7-5-4-6-8-27(40)31-3)29-33-17-26(38-29)22-10-9-21-13-14-32-16-23(21)15-22;1-24-21(31)7-5-3-4-6-17(29-23(32)20-13-25-14-33-20)22-26-12-18(28-22)15-8-9-19-16(10-15)11-27-30(19)2/h9-10,13-18,25H,4-8,11-12H2,1-3H3,(H,31,40)(H,33,38)(H,37,41);8-14,17H,3-7H2,1-2H3,(H,24,31)(H,26,28)(H,29,32)/t25-;17-/m00/s1
InChIKeyDSWVABLDFBVOKQ-YYKPNZFUSA-N
XLogP7.75
TPSA260.44 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001019.25
LogP ≤ 57.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide (CID 130364126) is (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide is CNC(=O)CCCCC[C@H](NC(=O)CCc1c(C)nc2ncnn2c1C)c1ncc(-c2ccc3ccncc3c2)[nH]1.CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3c(cnn3C)c2)[nH]1.
What is the InChIKey of (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
The InChIKey is DSWVABLDFBVOKQ-YYKPNZFUSA-N. The full InChI is InChI=1S/C30H35N9O2.C23H27N7O2S/c1-19-24(20(2)39-30(36-19)34-18-35-39)11-12-28(41)37-25(7-5-4-6-8-27(40)31-3)29-33-17-26(38-29)22-10-9-21-13-14-32-16-23(21)15-22;1-24-21(31)7-5-3-4-6-17(29-23(32)20-13-25-14-33-20)22-26-12-18(28-22)15-8-9-19-16(10-15)11-27-30(19)2/h9-10,13-18,25H,4-8,11-12H2,1-3H3,(H,31,40)(H,33,38)(H,37,41);8-14,17H,3-7H2,1-2H3,(H,24,31)(H,26,28)(H,29,32)/t25-;17-/m00/s1.
What are the key properties of (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide?
(7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide has a molecular weight of 1019.25 g/mol, XLogP of 7.75, 22 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-7-(5-isoquinolin-7-yl-1H-imidazol-2-yl)-N-methylheptanamide;N-[(1S)-7-(methylamino)-1-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxoheptyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 130364126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).