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

C35H59N7O6SSi — CID 175167091

IUPAC2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCCCN1C)C(=O)N(CCCCc1cn(C[Si](C)(C)C)nn1)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C35H59N7O6SSi/c1-10-24(4)31(37-32(44)28-16-12-13-17-40(28)6)34(45)42(18-14-11-15-26-20-41(39-38-26)22-50(7,8)9)29(23(2)3)19-30(48-25(5)43)33-36-27(21-49-33)35(46)47/h20-21,23-24,28-31H,10-19,22H2,1-9H3,(H,37,44)(H,46,47)/t24-,28?,29+,30+,31-/m0/s1
InChIKeyRKOCVQATQYTJNR-ZGSCVUFCSA-N
MW734.05 g/mol
LogP5.20
Rot. Bonds19

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

2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 175167091) has the molecular formula C35H59N7O6SSi and a molecular weight of 734.05 g/mol. Its IUPAC name is 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID175167091
Molecular FormulaC35H59N7O6SSi
Molecular Weight734.05 g/mol
Exact Mass733.40
IUPAC Name2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)C1CCCCN1C)C(=O)N(CCCCc1cn(C[Si](C)(C)C)nn1)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C
InChIInChI=1S/C35H59N7O6SSi/c1-10-24(4)31(37-32(44)28-16-12-13-17-40(28)6)34(45)42(18-14-11-15-26-20-41(39-38-26)22-50(7,8)9)29(23(2)3)19-30(48-25(5)43)33-36-27(21-49-33)35(46)47/h20-21,23-24,28-31H,10-19,22H2,1-9H3,(H,37,44)(H,46,47)/t24-,28?,29+,30+,31-/m0/s1
InChIKeyRKOCVQATQYTJNR-ZGSCVUFCSA-N
XLogP5.20
TPSA159.85 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.05
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 175167091) is 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is CC[C@H](C)[C@H](NC(=O)C1CCCCN1C)C(=O)N(CCCCc1cn(C[Si](C)(C)C)nn1)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)O)cs1)C(C)C.
What is the InChIKey of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RKOCVQATQYTJNR-ZGSCVUFCSA-N. The full InChI is InChI=1S/C35H59N7O6SSi/c1-10-24(4)31(37-32(44)28-16-12-13-17-40(28)6)34(45)42(18-14-11-15-26-20-41(39-38-26)22-50(7,8)9)29(23(2)3)19-30(48-25(5)43)33-36-27(21-49-33)35(46)47/h20-21,23-24,28-31H,10-19,22H2,1-9H3,(H,37,44)(H,46,47)/t24-,28?,29+,30+,31-/m0/s1.
What are the key properties of 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 734.05 g/mol, XLogP of 5.20, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-[4-[1-(trimethylsilylmethyl)triazol-4-yl]butyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 175167091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).