2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid

C28H45N5O6S — CID 137361000

IUPAC2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)CCNC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)CNC(=O)C12CCC(CC1)N2C)c1nc(C(=O)O)cs1
InChIInChI=1S/C28H45N5O6S/c1-7-18(4)10-13-29-27(38)39-22(24-31-20(16-40-24)25(35)36)14-21(17(2)3)32(5)23(34)15-30-26(37)28-11-8-19(9-12-28)33(28)6/h16-19,21-22H,7-15H2,1-6H3,(H,29,38)(H,30,37)(H,35,36)/t18-,19?,21+,22+,28?/m0/s1
InChIKeyQSNWWVGYORHZAL-VFJOHTSDSA-N
MW579.76 g/mol
LogP3.66
Rot. Bonds14

About 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 137361000) has the molecular formula C28H45N5O6S and a molecular weight of 579.76 g/mol. Its IUPAC name is 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID137361000
Molecular FormulaC28H45N5O6S
Molecular Weight579.76 g/mol
Exact Mass579.31
IUPAC Name2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid
SMILESCC[C@H](C)CCNC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)CNC(=O)C12CCC(CC1)N2C)c1nc(C(=O)O)cs1
InChIInChI=1S/C28H45N5O6S/c1-7-18(4)10-13-29-27(38)39-22(24-31-20(16-40-24)25(35)36)14-21(17(2)3)32(5)23(34)15-30-26(37)28-11-8-19(9-12-28)33(28)6/h16-19,21-22H,7-15H2,1-6H3,(H,29,38)(H,30,37)(H,35,36)/t18-,19?,21+,22+,28?/m0/s1
InChIKeyQSNWWVGYORHZAL-VFJOHTSDSA-N
XLogP3.66
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.76
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 2-[(1R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(9-methyl-9-azabicyclo[3.3.1]nonane-1-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 155014317
[(1R,3R)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-[4-[(1-methyl-4-phenylpiperidin-4-yl)methylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 130343500
2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 130343000
(2S,4R)-5-(4-aminophenyl)-4-[[2-[(3R)-1-(ethylcarbamoyloxy)-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 130343504
2-[(1R,3R)-3-[hexoxy-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]-4-methyl-1-(propylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylic acid
CID 162093485
ethyl 2-[(1R,3R)-3-[[(2R,3S)-1-amino-2-[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]-3-methyl-1-oxopentan-2-yl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 130300628
(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-4-methyl-1-(methylcarbamoyloxy)pentyl]-1,3-thiazole-4-carboxylate
CID 130343271
(2,3,4,5,6-pentafluorophenyl) 2-[(1R,3R)-4-methyl-1-(methylcarbamoyloxy)-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-3-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 163945650
ethyl 2-[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[(3S)-3-methylpentanoyl]oxypentyl]-1,3-thiazole-4-carboxylate
CID 163909544
methyl (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]acetyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 156516326
2-[(1R,3R)-1-ethoxy-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentyl]-1,3-thiazole-4-carboxylic acid
CID 129208098
2-[(1R,3R)-1-acetyloxy-3-[[2-cyclopropyl-2-[(1-methylpiperidine-2-carbonyl)amino]acetyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 155201938

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid (CID 137361000) is 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid is CC[C@H](C)CCNC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)CNC(=O)C12CCC(CC1)N2C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QSNWWVGYORHZAL-VFJOHTSDSA-N. The full InChI is InChI=1S/C28H45N5O6S/c1-7-18(4)10-13-29-27(38)39-22(24-31-20(16-40-24)25(35)36)14-21(17(2)3)32(5)23(34)15-30-26(37)28-11-8-19(9-12-28)33(28)6/h16-19,21-22H,7-15H2,1-6H3,(H,29,38)(H,30,37)(H,35,36)/t18-,19?,21+,22+,28?/m0/s1.
What are the key properties of 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 579.76 g/mol, XLogP of 3.66, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-4-methyl-3-[methyl-[2-[(7-methyl-7-azabicyclo[2.2.1]heptane-1-carbonyl)amino]acetyl]amino]-1-[[(3S)-3-methylpentyl]carbamoyloxy]pentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 137361000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).