(2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C44H51FN10O7S — CID 167319697

About (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 167319697) has the molecular formula C44H51FN10O7S and a molecular weight of 883.02 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 167319697
• Molecular Formula: C44H51FN10O7S
• Molecular Weight: 883.02 g/mol
• Exact Mass: 882.36
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC(=O)NCCC(=O)Nc2cc3cc(-c4cncc(N)c4C)c(F)c(N)c3cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C44H51FN10O7S/c1-23-30(16-48-18-32(23)46)29-12-27-13-34(50-17-31(27)39(47)38(29)45)53-35(57)10-11-49-36(58)20-62-21-37(59)54-41(44(3,4)5)43(61)55-19-28(56)14-33(55)42(60)51-15-25-6-8-26(9-7-25)40-24(2)52-22-63-40/h6-9,12-13,16-18,22,28,33,41,56H,10-11,14-15,19-21,46-47H2,1-5H3,(H,49,58)(H,51,60)(H,54,59)(H,50,53,57)/t28-,33+,41-/m1/s1
• InChIKey: QUYVDSIWDZVTRF-JGZLKNPGSA-N
• XLogP: 3.61
• TPSA: 256.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.02
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 167319697) is (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCC(=O)NCCC(=O)Nc2cc3cc(-c4cncc(N)c4C)c(F)c(N)c3cn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is QUYVDSIWDZVTRF-JGZLKNPGSA-N. The full InChI is InChI=1S/C44H51FN10O7S/c1-23-30(16-48-18-32(23)46)29-12-27-13-34(50-17-31(27)39(47)38(29)45)53-35(57)10-11-49-36(58)20-62-21-37(59)54-41(44(3,4)5)43(61)55-19-28(56)14-33(55)42(60)51-15-25-6-8-26(9-7-25)40-24(2)52-22-63-40/h6-9,12-13,16-18,22,28,33,41,56H,10-11,14-15,19-21,46-47H2,1-5H3,(H,49,58)(H,51,60)(H,54,59)(H,50,53,57)/t28-,33+,41-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 883.02 g/mol, XLogP of 3.61, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]amino]-2-oxoethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167319697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).