5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

C43H47N9O9S2 — CID 123739472

About 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid

5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (PubChem CID 123739472) has the molecular formula C43H47N9O9S2 and a molecular weight of 898.04 g/mol. Its IUPAC name is 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• PubChem CID: 123739472
• Molecular Formula: C43H47N9O9S2
• Molecular Weight: 898.04 g/mol
• Exact Mass: 897.29
• IUPAC Name: 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid
• SMILES: NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)CC4CCCC4)cs3)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)CCC(N)=O)cs3)cc12
• InChI: InChI=1S/C23H26N4O4S.C20H21N5O5S/c24-9-3-6-15-16-11-14(7-8-17(16)25-20(15)22(30)31)21(29)27-23-26-18(12-32-23)19(28)10-13-4-1-2-5-13;21-7-1-2-11-12-8-10(3-4-13(12)23-17(11)19(29)30)18(28)25-20-24-14(9-31-20)15(26)5-6-16(22)27/h7-8,11-13,25H,1-6,9-10,24H2,(H,30,31)(H,26,27,29);3-4,8-9,23H,1-2,5-7,21H2,(H2,22,27)(H,29,30)(H,24,25,28)
• InChIKey: XODZFZYZVRNGTO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 319.43 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	898.04
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid (CID 123739472) is 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)CC4CCCC4)cs3)cc12.NCCCc1c(C(=O)O)[nH]c2ccc(C(=O)Nc3nc(C(=O)CCC(N)=O)cs3)cc12.

What is the InChIKey of 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

The InChIKey is XODZFZYZVRNGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S.C20H21N5O5S/c24-9-3-6-15-16-11-14(7-8-17(16)25-20(15)22(30)31)21(29)27-23-26-18(12-32-23)19(28)10-13-4-1-2-5-13;21-7-1-2-11-12-8-10(3-4-13(12)23-17(11)19(29)30)18(28)25-20-24-14(9-31-20)15(26)5-6-16(22)27/h7-8,11-13,25H,1-6,9-10,24H2,(H,30,31)(H,26,27,29);3-4,8-9,23H,1-2,5-7,21H2,(H2,22,27)(H,29,30)(H,24,25,28).

What are the key properties of 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid?

5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid has a molecular weight of 898.04 g/mol, XLogP of 6.14, 19 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(4-amino-4-oxobutanoyl)-1,3-thiazol-2-yl]carbamoyl]-3-(3-aminopropyl)-1H-indole-2-carboxylic acid;3-(3-aminopropyl)-5-[[4-(2-cyclopentylacetyl)-1,3-thiazol-2-yl]carbamoyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 123739472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).