methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate

C40H54N8O9S — CID 142000999

About methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate

methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate (PubChem CID 142000999) has the molecular formula C40H54N8O9S and a molecular weight of 822.99 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate
• PubChem CID: 142000999
• Molecular Formula: C40H54N8O9S
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.37
• IUPAC Name: methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCN)cc1C
• InChI: InChI=1S/C40H54N8O9S/c1-27-22-31(56-21-9-13-35(49)43-18-10-16-41)23-28(2)36(27)58(53,54)46-32(38(51)55-6)26-44-37(50)29-14-15-33-30(24-29)25-45-48(33)20-11-19-47(34-12-7-8-17-42-34)39(52)57-40(3,4)5/h7-8,12,14-15,17,22-25,32,46H,9-11,13,16,18-21,26,41H2,1-6H3,(H,43,49)(H,44,50)/t32-/m0/s1
• InChIKey: OYHPRNIAINATRW-YTTGMZPUSA-N
• XLogP: 3.75
• TPSA: 226.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.99
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate (CID 142000999) is methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](CNC(=O)c1ccc2c(cnn2CCCN(C(=O)OC(C)(C)C)c2ccccn2)c1)NS(=O)(=O)c1c(C)cc(OCCCC(=O)NCCCN)cc1C.

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

The InChIKey is OYHPRNIAINATRW-YTTGMZPUSA-N. The full InChI is InChI=1S/C40H54N8O9S/c1-27-22-31(56-21-9-13-35(49)43-18-10-16-41)23-28(2)36(27)58(53,54)46-32(38(51)55-6)26-44-37(50)29-14-15-33-30(24-29)25-45-48(33)20-11-19-47(34-12-7-8-17-42-34)39(52)57-40(3,4)5/h7-8,12,14-15,17,22-25,32,46H,9-11,13,16,18-21,26,41H2,1-6H3,(H,43,49)(H,44,50)/t32-/m0/s1.

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

methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate has a molecular weight of 822.99 g/mol, XLogP of 3.75, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[4-(3-aminopropylamino)-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[1-[3-[(2-methylpropan-2-yl)oxycarbonyl-pyridin-2-ylamino]propyl]indazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 142000999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).