(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid

C33H43N9O10S3 — CID 87396462

About (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid (PubChem CID 87396462) has the molecular formula C33H43N9O10S3 and a molecular weight of 821.96 g/mol. Its IUPAC name is (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 87396462
• Molecular Formula: C33H43N9O10S3
• Molecular Weight: 821.96 g/mol
• Exact Mass: 821.23
• IUPAC Name: (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid
• SMILES: COc1ccc2[nH]nc(N(c3cc(ON[C@@H](CCSC)C(=O)O)c(ON[C@@H](CCSC)C(=O)O)c(ON[C@@H](CCSC)C(=O)O)c3)c3nccc(N)n3)c2c1
• InChI: InChI=1S/C33H43N9O10S3/c1-49-19-5-6-21-20(17-19)29(38-37-21)42(33-35-11-7-27(34)36-33)18-15-25(50-39-22(30(43)44)8-12-53-2)28(52-41-24(32(47)48)10-14-55-4)26(16-18)51-40-23(31(45)46)9-13-54-3/h5-7,11,15-17,22-24,39-41H,8-10,12-14H2,1-4H3,(H,37,38)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,36)/t22-,23-,24-/m0/s1
• InChIKey: KVTOVKXGOXIOMM-HJOGWXRNSA-N
• XLogP: 3.68
• TPSA: 268.63 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.96
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid (CID 87396462) is (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid is COc1ccc2[nH]nc(N(c3cc(ON[C@@H](CCSC)C(=O)O)c(ON[C@@H](CCSC)C(=O)O)c(ON[C@@H](CCSC)C(=O)O)c3)c3nccc(N)n3)c2c1.

What is the InChIKey of (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is KVTOVKXGOXIOMM-HJOGWXRNSA-N. The full InChI is InChI=1S/C33H43N9O10S3/c1-49-19-5-6-21-20(17-19)29(38-37-21)42(33-35-11-7-27(34)36-33)18-15-25(50-39-22(30(43)44)8-12-53-2)28(52-41-24(32(47)48)10-14-55-4)26(16-18)51-40-23(31(45)46)9-13-54-3/h5-7,11,15-17,22-24,39-41H,8-10,12-14H2,1-4H3,(H,37,38)(H,43,44)(H,45,46)(H,47,48)(H2,34,35,36)/t22-,23-,24-/m0/s1.

What are the key properties of (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 821.96 g/mol, XLogP of 3.68, 25 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-[(4-aminopyrimidin-2-yl)-(5-methoxy-1H-indazol-3-yl)amino]-2,3-bis[[[(1S)-1-carboxy-3-methylsulfanylpropyl]amino]oxy]phenoxy]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87396462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).