[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate

C33H39N5O7S — CID 165092174

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)cc4sccn34)cc12
InChIInChI=1S/C33H39N5O7S/c1-18(2)13-24(37-32(42)25-16-21-22(35-25)8-5-9-27(21)44-4)31(41)36-23(15-20-7-6-10-34-30(20)40)26(39)17-45-33(43)29-19(3)14-28-38(29)11-12-46-28/h5,8-9,11-12,14,16,18,20,23-24,35H,6-7,10,13,15,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,42)/t20-,23-,24-/m0/s1
InChIKeyUKEWZOKJQUEJMD-OYDLWJJNSA-N
MW649.77 g/mol
LogP3.77
Rot. Bonds13

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate (PubChem CID 165092174) has the molecular formula C33H39N5O7S and a molecular weight of 649.77 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate
PubChem CID165092174
Molecular FormulaC33H39N5O7S
Molecular Weight649.77 g/mol
Exact Mass649.26
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)cc4sccn34)cc12
InChIInChI=1S/C33H39N5O7S/c1-18(2)13-24(37-32(42)25-16-21-22(35-25)8-5-9-27(21)44-4)31(41)36-23(15-20-7-6-10-34-30(20)40)26(39)17-45-33(43)29-19(3)14-28-38(29)11-12-46-28/h5,8-9,11-12,14,16,18,20,23-24,35H,6-7,10,13,15,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,42)/t20-,23-,24-/m0/s1
InChIKeyUKEWZOKJQUEJMD-OYDLWJJNSA-N
XLogP3.77
TPSA160.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.77
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate with MolForge

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Related Compounds

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2,4,6-trimethylpyrimidine-5-carboxylate
CID 164544254
[(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate
CID 11628550
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate
CID 156882266
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2-ethenyliminobut-3-enoate
CID 164544465
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate
CID 156882236
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-methylpyridine-3-carboxylate
CID 156882230
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopiperidin-3-yl)butyl] 2-(trifluoromethyl)pyridine-3-carboxylate
CID 164544035
4-methoxy-N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-pyridin-2-yloxybutan-2-yl]amino]pentan-2-yl]-1H-indole-2-carboxamide
CID 164544407
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-2-carboxylate
CID 156882208
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 1-cyanocyclohexane-1-carboxylate
CID 167142267
N-[(2R)-1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166611577

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate (CID 165092174) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)c3c(C)cc4sccn34)cc12.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate?
The InChIKey is UKEWZOKJQUEJMD-OYDLWJJNSA-N. The full InChI is InChI=1S/C33H39N5O7S/c1-18(2)13-24(37-32(42)25-16-21-22(35-25)8-5-9-27(21)44-4)31(41)36-23(15-20-7-6-10-34-30(20)40)26(39)17-45-33(43)29-19(3)14-28-38(29)11-12-46-28/h5,8-9,11-12,14,16,18,20,23-24,35H,6-7,10,13,15,17H2,1-4H3,(H,34,40)(H,36,41)(H,37,42)/t20-,23-,24-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate has a molecular weight of 649.77 g/mol, XLogP of 3.77, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 6-methylpyrrolo[2,1-b][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 165092174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).