2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid

C25H29N7O7S2 — CID 139897392

About 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid

2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid (PubChem CID 139897392) has the molecular formula C25H29N7O7S2 and a molecular weight of 603.68 g/mol. Its IUPAC name is 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid
• PubChem CID: 139897392
• Molecular Formula: C25H29N7O7S2
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.16
• IUPAC Name: 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid
• SMILES: [H]/N=C(\NC(=O)OC)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CC(=O)O)C3)cc2c1
• InChI: InChI=1S/C25H29N7O7S2/c1-30-6-5-18-19(13-30)40-23(28-18)24(35)32-8-7-31(12-16(32)11-21(33)34)41(37,38)20-10-15-9-14(3-4-17(15)27-20)22(26)29-25(36)39-2/h3-4,9-10,16,27H,5-8,11-13H2,1-2H3,(H,33,34)(H2,26,29,36)
• InChIKey: RBYPTXDIXHTFRN-UHFFFAOYSA-N
• XLogP: 1.28
• TPSA: 189.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid?

The IUPAC name of 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid (CID 139897392) is 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid is [H]/N=C(\NC(=O)OC)c1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(CC(=O)O)C3)cc2c1.

What is the InChIKey of 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid?

The InChIKey is RBYPTXDIXHTFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O7S2/c1-30-6-5-18-19(13-30)40-23(28-18)24(35)32-8-7-31(12-16(32)11-21(33)34)41(37,38)20-10-15-9-14(3-4-17(15)27-20)22(26)29-25(36)39-2/h3-4,9-10,16,27H,5-8,11-13H2,1-2H3,(H,33,34)(H2,26,29,36).

What are the key properties of 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid?

2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid has a molecular weight of 603.68 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(N-methoxycarbonylcarbamimidoyl)-1H-indol-2-yl]sulfonyl]-1-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)piperazin-2-yl]acetic acid is sourced from PubChem (CID 139897392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).