2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

C32H51N7O6S — CID 175164207

IUPAC2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(NC(=O)[C@H]1CCCCN1C)C(=O)N(CCCCc1cn(C)nn1)C(CC(OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C32H51N7O6S/c1-8-21(4)28(34-29(41)25-14-10-11-15-37(25)6)31(42)39(16-12-9-13-23-18-38(7)36-35-23)26(20(2)3)17-27(45-22(5)40)30-33-24(19-46-30)32(43)44/h18-21,25-28H,8-17H2,1-7H3,(H,34,41)(H,43,44)/t21?,25-,26?,27?,28?/m1/s1
InChIKeyLZIAOKAJODIIBV-AIIXEWICSA-N
MW661.87 g/mol
LogP3.86
Rot. Bonds17

About 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid

2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175164207) has the molecular formula C32H51N7O6S and a molecular weight of 661.87 g/mol. Its IUPAC name is 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID175164207
Molecular FormulaC32H51N7O6S
Molecular Weight661.87 g/mol
Exact Mass661.36
IUPAC Name2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(NC(=O)[C@H]1CCCCN1C)C(=O)N(CCCCc1cn(C)nn1)C(CC(OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C32H51N7O6S/c1-8-21(4)28(34-29(41)25-14-10-11-15-37(25)6)31(42)39(16-12-9-13-23-18-38(7)36-35-23)26(20(2)3)17-27(45-22(5)40)30-33-24(19-46-30)32(43)44/h18-21,25-28H,8-17H2,1-7H3,(H,34,41)(H,43,44)/t21?,25-,26?,27?,28?/m1/s1
InChIKeyLZIAOKAJODIIBV-AIIXEWICSA-N
XLogP3.86
TPSA159.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.87
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 175164207) is 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is CCC(C)C(NC(=O)[C@H]1CCCCN1C)C(=O)N(CCCCc1cn(C)nn1)C(CC(OC(C)=O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LZIAOKAJODIIBV-AIIXEWICSA-N. The full InChI is InChI=1S/C32H51N7O6S/c1-8-21(4)28(34-29(41)25-14-10-11-15-37(25)6)31(42)39(16-12-9-13-23-18-38(7)36-35-23)26(20(2)3)17-27(45-22(5)40)30-33-24(19-46-30)32(43)44/h18-21,25-28H,8-17H2,1-7H3,(H,34,41)(H,43,44)/t21?,25-,26?,27?,28?/m1/s1.
What are the key properties of 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 661.87 g/mol, XLogP of 3.86, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyloxy-4-methyl-3-[[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-[4-(1-methyltriazol-4-yl)butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175164207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).