(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

C26H29N7O6S — CID 54503019

About (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid

(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (PubChem CID 54503019) has the molecular formula C26H29N7O6S and a molecular weight of 567.63 g/mol. Its IUPAC name is (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• PubChem CID: 54503019
• Molecular Formula: C26H29N7O6S
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.19
• IUPAC Name: (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2nn(CCC(=O)Nc3ncc[nH]3)c3ccccc23)C(=O)O)c(C)c1
• InChI: InChI=1S/C26H29N7O6S/c1-15-12-16(2)23(17(3)13-15)40(38,39)32-19(25(36)37)14-29-24(35)22-18-6-4-5-7-20(18)33(31-22)11-8-21(34)30-26-27-9-10-28-26/h4-7,9-10,12-13,19,32H,8,11,14H2,1-3H3,(H,29,35)(H,36,37)(H2,27,28,30,34)/t19-/m0/s1
• InChIKey: YDTPDYZNZRFGQC-IBGZPJMESA-N
• XLogP: 1.87
• TPSA: 188.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The IUPAC name of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid (CID 54503019) is (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The canonical SMILES for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c2nn(CCC(=O)Nc3ncc[nH]3)c3ccccc23)C(=O)O)c(C)c1.

What is the InChIKey of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

The InChIKey is YDTPDYZNZRFGQC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N7O6S/c1-15-12-16(2)23(17(3)13-15)40(38,39)32-19(25(36)37)14-29-24(35)22-18-6-4-5-7-20(18)33(31-22)11-8-21(34)30-26-27-9-10-28-26/h4-7,9-10,12-13,19,32H,8,11,14H2,1-3H3,(H,29,35)(H,36,37)(H2,27,28,30,34)/t19-/m0/s1.

What are the key properties of (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid?

(2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid has a molecular weight of 567.63 g/mol, XLogP of 1.87, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[1-[3-(1H-imidazol-2-ylamino)-3-oxopropyl]indazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid is sourced from PubChem (CID 54503019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).