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

C27H45N5O5S — CID 59515975

IUPAC2-[1-[acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(C(=O)N(C)C(CC(C1=NC(=CS1)C(=O)O)N(C)C(=O)C)C(C)C)NC(=O)C2CCCCN2C
InChIInChI=1S/C27H45N5O5S/c1-9-17(4)23(29-24(34)20-12-10-11-13-30(20)6)26(35)32(8)21(16(2)3)14-22(31(7)18(5)33)25-28-19(15-38-25)27(36)37/h15-17,20-23H,9-14H2,1-8H3,(H,29,34)(H,36,37)
InChIKeyMYFWMAIOMAERGI-UHFFFAOYSA-N
MW551.70 g/mol
LogP1.20
Rot. Bonds12

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

2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59515975) has the molecular formula C27H45N5O5S and a molecular weight of 551.70 g/mol. Its IUPAC name is 2-[1-[acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59515975
Molecular FormulaC27H45N5O5S
Molecular Weight551.70 g/mol
Exact Mass551.31
IUPAC Name2-[1-[acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(C(=O)N(C)C(CC(C1=NC(=CS1)C(=O)O)N(C)C(=O)C)C(C)C)NC(=O)C2CCCCN2C
InChIInChI=1S/C27H45N5O5S/c1-9-17(4)23(29-24(34)20-12-10-11-13-30(20)6)26(35)32(8)21(16(2)3)14-22(31(7)18(5)33)25-28-19(15-38-25)27(36)37/h15-17,20-23H,9-14H2,1-8H3,(H,29,34)(H,36,37)
InChIKeyMYFWMAIOMAERGI-UHFFFAOYSA-N
XLogP1.20
TPSA151.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity843

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.70
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-6-amino-2-[[(8R,11S)-2,9-dioxo-11-propan-2-yl-13-thia-3,10,15-triazabicyclo[10.2.1]pentadeca-1(14),12(15)-dien-8-yl]carbamoylamino]hexanoic acid
CID 162664056
2-(1-tert-Butoxycarbonylamino-3-methyl-butyl)-thiazole-4-carboxylic acid
CID 485039
2-({1-[(Tert-butoxy)carbonyl]piperidin-3-yl}methyl)-1,3-thiazole-4-carboxylic acid
CID 137928092
4-Thiazolecarboxylic acid, 2-[(1R,3R)-1-hydroxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[[(2R)-1-methyl-2-piperidinyl]carbonyl]amino]-1-oxopentyl]propylamino]pentyl]-, methyl ester
CID 125496429
2-[(1R,3R)-1-acetyloxy-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 126625049
methyl 2-[(3S)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pent-1-ynyl]-1,3-thiazole-4-carboxylate
CID 132253202
methyl 2-[(3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]pentanoyl]-1,3-thiazole-4-carboxylate
CID 132256153
2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159800403
2-[3-[hexoxy-[3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175163558
2-[(1R,3R)-1-(butylcarbamoyloxy)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 176131182
2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 176131213
2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-(hexylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 176131234

Frequently Asked Questions

What is the IUPAC name of 2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid (CID 59515975) is 2-[1-[acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is CCC(C)C(C(=O)N(C)C(CC(C1=NC(=CS1)C(=O)O)N(C)C(=O)C)C(C)C)NC(=O)C2CCCCN2C.
What is the InChIKey of 2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MYFWMAIOMAERGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N5O5S/c1-9-17(4)23(29-24(34)20-12-10-11-13-30(20)6)26(35)32(8)21(16(2)3)14-22(31(7)18(5)33)25-28-19(15-38-25)27(36)37/h15-17,20-23H,9-14H2,1-8H3,(H,29,34)(H,36,37).
What are the key properties of 2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 551.70 g/mol, XLogP of 1.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[Acetyl(methyl)amino]-4-methyl-3-[methyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59515975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).