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

C29H49N5O6S — CID 130300628

IUPACethyl 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
SMILESCCNC(=O)O[C@H](C[C@H](C(C)C)N(C)[C@@](C(N)=O)(C(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)OCC)cs1
InChIInChI=1S/C29H49N5O6S/c1-10-19(6)29(26(30)37,25(36)28(7)14-13-15-33(28)8)34(9)21(18(4)5)16-22(40-27(38)31-11-2)23-32-20(17-41-23)24(35)39-12-3/h17-19,21-22H,10-16H2,1-9H3,(H2,30,37)(H,31,38)/t19-,21+,22+,28+,29+/m0/s1
InChIKeyIREQWNUKWKSUFU-BBWALOKWSA-N
MW595.81 g/mol
LogP3.78
Rot. Bonds15

About 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

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 (PubChem CID 130300628) has the molecular formula C29H49N5O6S and a molecular weight of 595.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID130300628
Molecular FormulaC29H49N5O6S
Molecular Weight595.81 g/mol
Exact Mass595.34
IUPAC Nameethyl 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
SMILESCCNC(=O)O[C@H](C[C@H](C(C)C)N(C)[C@@](C(N)=O)(C(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)OCC)cs1
InChIInChI=1S/C29H49N5O6S/c1-10-19(6)29(26(30)37,25(36)28(7)14-13-15-33(28)8)34(9)21(18(4)5)16-22(40-27(38)31-11-2)23-32-20(17-41-23)24(35)39-12-3/h17-19,21-22H,10-16H2,1-9H3,(H2,30,37)(H,31,38)/t19-,21+,22+,28+,29+/m0/s1
InChIKeyIREQWNUKWKSUFU-BBWALOKWSA-N
XLogP3.78
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 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
(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
(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-[(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
(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
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
ethyl 2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carboxylate
CID 160864893
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
ethyl 2-[(1R,3R)-3-[hexyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyloxy]pentyl]-1,3-thiazole-4-carboxylate
CID 162530013
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)O[C@H](C[C@H](C(C)C)N(C)[C@@](C(N)=O)(C(=O)[C@@]1(C)CCCN1C)[C@@H](C)CC)c1nc(C(=O)OCC)cs1.
What is the InChIKey of 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?
The InChIKey is IREQWNUKWKSUFU-BBWALOKWSA-N. The full InChI is InChI=1S/C29H49N5O6S/c1-10-19(6)29(26(30)37,25(36)28(7)14-13-15-33(28)8)34(9)21(18(4)5)16-22(40-27(38)31-11-2)23-32-20(17-41-23)24(35)39-12-3/h17-19,21-22H,10-16H2,1-9H3,(H2,30,37)(H,31,38)/t19-,21+,22+,28+,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 595.81 g/mol, XLogP of 3.78, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130300628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).