2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

C36H43N5O5S — CID 155802179

IUPAC2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESC=CC(C)(C)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1c1nc(C(=O)O)cs1
InChIInChI=1S/C36H43N5O5S/c1-4-36(2,3)39-26(21-24-13-7-5-8-14-24)31(42)37-27(22-25-15-9-6-10-16-25)33(43)41-20-12-18-30(41)34(44)40-19-11-17-29(40)32-38-28(23-47-32)35(45)46/h4-10,13-16,23,26-27,29-30,39H,1,11-12,17-22H2,2-3H3,(H,37,42)(H,45,46)
InChIKeyLPWPMGUNOGYLFZ-UHFFFAOYSA-N
MW657.84 g/mol
LogP4.39
Rot. Bonds13

About 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid

2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 155802179) has the molecular formula C36H43N5O5S and a molecular weight of 657.84 g/mol. Its IUPAC name is 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID155802179
Molecular FormulaC36H43N5O5S
Molecular Weight657.84 g/mol
Exact Mass657.30
IUPAC Name2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid
SMILESC=CC(C)(C)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1c1nc(C(=O)O)cs1
InChIInChI=1S/C36H43N5O5S/c1-4-36(2,3)39-26(21-24-13-7-5-8-14-24)31(42)37-27(22-25-15-9-6-10-16-25)33(43)41-20-12-18-30(41)34(44)40-19-11-17-29(40)32-38-28(23-47-32)35(45)46/h4-10,13-16,23,26-27,29-30,39H,1,11-12,17-22H2,2-3H3,(H,37,42)(H,45,46)
InChIKeyLPWPMGUNOGYLFZ-UHFFFAOYSA-N
XLogP4.39
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.84
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid (CID 155802179) is 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is C=CC(C)(C)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LPWPMGUNOGYLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5O5S/c1-4-36(2,3)39-26(21-24-13-7-5-8-14-24)31(42)37-27(22-25-15-9-6-10-16-25)33(43)41-20-12-18-30(41)34(44)40-19-11-17-29(40)32-38-28(23-47-32)35(45)46/h4-10,13-16,23,26-27,29-30,39H,1,11-12,17-22H2,2-3H3,(H,37,42)(H,45,46).
What are the key properties of 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid?
2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 657.84 g/mol, XLogP of 4.39, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[2-[[2-(2-methylbut-3-en-2-ylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 155802179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).