2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid

C25H41N5O5S — CID 59515976

IUPAC2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(NC(=O)C1CCCCN1C)C(=O)NC(C(C)C)C(c1nc(C(=O)O)cs1)N(C)C(C)=O
InChIInChI=1S/C25H41N5O5S/c1-8-15(4)20(28-22(32)18-11-9-10-12-29(18)6)23(33)27-19(14(2)3)21(30(7)16(5)31)24-26-17(13-36-24)25(34)35/h13-15,18-21H,8-12H2,1-7H3,(H,27,33)(H,28,32)(H,34,35)
InChIKeySRMBBTZBFBKPCY-UHFFFAOYSA-N
MW523.70 g/mol
LogP2.52
Rot. Bonds11

About 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid

2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59515976) has the molecular formula C25H41N5O5S and a molecular weight of 523.70 g/mol. Its IUPAC name is 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59515976
Molecular FormulaC25H41N5O5S
Molecular Weight523.70 g/mol
Exact Mass523.28
IUPAC Name2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(NC(=O)C1CCCCN1C)C(=O)NC(C(C)C)C(c1nc(C(=O)O)cs1)N(C)C(C)=O
InChIInChI=1S/C25H41N5O5S/c1-8-15(4)20(28-22(32)18-11-9-10-12-29(18)6)23(33)27-19(14(2)3)21(30(7)16(5)31)24-26-17(13-36-24)25(34)35/h13-15,18-21H,8-12H2,1-7H3,(H,27,33)(H,28,32)(H,34,35)
InChIKeySRMBBTZBFBKPCY-UHFFFAOYSA-N
XLogP2.52
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.70
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid (CID 59515976) is 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid is CCC(C)C(NC(=O)C1CCCCN1C)C(=O)NC(C(C)C)C(c1nc(C(=O)O)cs1)N(C)C(C)=O.
What is the InChIKey of 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SRMBBTZBFBKPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O5S/c1-8-15(4)20(28-22(32)18-11-9-10-12-29(18)6)23(33)27-19(14(2)3)21(30(7)16(5)31)24-26-17(13-36-24)25(34)35/h13-15,18-21H,8-12H2,1-7H3,(H,27,33)(H,28,32)(H,34,35).
What are the key properties of 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 523.70 g/mol, XLogP of 2.52, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[acetyl(methyl)amino]-3-methyl-2-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]butyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59515976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).