methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate

C34H48N8O7S — CID 90966783

About methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate

methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate (PubChem CID 90966783) has the molecular formula C34H48N8O7S and a molecular weight of 712.87 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate
• PubChem CID: 90966783
• Molecular Formula: C34H48N8O7S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.34
• IUPAC Name: methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCCC2)c1)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCN)cc1C
• InChI: InChI=1S/C34H48N8O7S/c1-23-18-27(49-17-6-9-31(43)38-15-12-35)19-24(2)32(23)50(46,47)41-28(34(45)48-3)22-39-33(44)25-10-11-29-26(20-25)21-40-42(29)16-7-14-37-30-8-4-5-13-36-30/h10-11,18-21,28,41H,4-9,12-17,22,35H2,1-3H3,(H,36,37)(H,38,43)(H,39,44)/t28-/m0/s1
• InChIKey: PTVZLFKDYHIRLA-NDEPHWFRSA-N
• XLogP: 1.70
• TPSA: 208.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate (CID 90966783) is methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCNC2=NCCCC2)c1)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCN)cc1C.

What is the InChIKey of methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate?

The InChIKey is PTVZLFKDYHIRLA-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H48N8O7S/c1-23-18-27(49-17-6-9-31(43)38-15-12-35)19-24(2)32(23)50(46,47)41-28(34(45)48-3)22-39-33(44)25-10-11-29-26(20-25)21-40-42(29)16-7-14-37-30-8-4-5-13-36-30/h10-11,18-21,28,41H,4-9,12-17,22,35H2,1-3H3,(H,36,37)(H,38,43)(H,39,44)/t28-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate?

methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate has a molecular weight of 712.87 g/mol, XLogP of 1.70, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[4-(2-aminoethylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-(2,3,4,5-tetrahydropyridin-6-ylamino)propyl]indazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 90966783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).