2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

C28H47N5O5S — CID 158191546

IUPAC2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCNC(=O)N[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)O)cs1
InChIInChI=1S/C28H47N5O5S/c1-9-18(5)19(14-23(34)28(6)12-11-13-32(28)7)25(35)33(8)22(17(3)4)15-20(31-27(38)29-10-2)24-30-21(16-39-24)26(36)37/h16-20,22H,9-15H2,1-8H3,(H,36,37)(H2,29,31,38)/t18-,19-,20+,22+,28+/m0/s1
InChIKeyBBZJTMKHIAQDAL-DGGBUAEASA-N
MW565.78 g/mol
LogP4.18
Rot. Bonds14

About 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid

2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 158191546) has the molecular formula C28H47N5O5S and a molecular weight of 565.78 g/mol. Its IUPAC name is 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
PubChem CID158191546
Molecular FormulaC28H47N5O5S
Molecular Weight565.78 g/mol
Exact Mass565.33
IUPAC Name2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
SMILESCCNC(=O)N[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)O)cs1
InChIInChI=1S/C28H47N5O5S/c1-9-18(5)19(14-23(34)28(6)12-11-13-32(28)7)25(35)33(8)22(17(3)4)15-20(31-27(38)29-10-2)24-30-21(16-39-24)26(36)37/h16-20,22H,9-15H2,1-8H3,(H,36,37)(H2,29,31,38)/t18-,19-,20+,22+,28+/m0/s1
InChIKeyBBZJTMKHIAQDAL-DGGBUAEASA-N
XLogP4.18
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.78
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylate
CID 137361133
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)-4-[[2-[(1R,3R)-1-butanoyloxy-3-[[(2S,3S)-2-[2-(1,2-dimethylazetidin-2-yl)-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-methylphenyl)pentanoic acid
CID 159676759
(2S,4R)-4-[[2-[(1R,3R)-1-[[4-[[(2R,5S)-5-[[6-amino-2-(2-oxopropyl)hexanoyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-aminophenyl)-2-methylpentanoic acid
CID 159565811
4-[[2-[3-[[2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-hydroxy-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 137360997
(2,3,4,5,6-pentafluorophenyl) 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-carboxylate
CID 130342997
(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
(2S,4R)-5-[4-[(2-aminoacetyl)amino]phenyl]-4-[[2-[(3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoyloxy)-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
CID 130343005
[(1R,3R)-3-[[(2S,3S)-2-[[(2R)-1,2-dimethylpyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]-methylamino]-1-[4-[[(2R,4S)-5-hydrazinyl-4-methyl-5-oxo-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate
CID 155014310
2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carboxylic acid
CID 157355167
[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-[2-(4-phenylphenyl)ethylcarbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-piperidin-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(2-pyrazol-1-ylethylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methyl-1-[4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoyl)-1,3-thiazol-2-yl]pentyl] acetate;methyl (2R,3S)-3-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-4-phenylbutanoate
CID 159638091
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid (CID 158191546) is 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is CCNC(=O)N[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BBZJTMKHIAQDAL-DGGBUAEASA-N. The full InChI is InChI=1S/C28H47N5O5S/c1-9-18(5)19(14-23(34)28(6)12-11-13-32(28)7)25(35)33(8)22(17(3)4)15-20(31-27(38)29-10-2)24-30-21(16-39-24)26(36)37/h16-20,22H,9-15H2,1-8H3,(H,36,37)(H2,29,31,38)/t18-,19-,20+,22+,28+/m0/s1.
What are the key properties of 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid?
2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 565.78 g/mol, XLogP of 4.18, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-[[(2S,3S)-2-[2-[(2R)-1,2-dimethylpyrrolidin-2-yl]-2-oxoethyl]-3-methylpentanoyl]-methylamino]-1-(ethylcarbamoylamino)-4-methylpentyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 158191546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).