(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C34H43N11O8S — CID 168722239

About (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 168722239) has the molecular formula C34H43N11O8S and a molecular weight of 765.85 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 168722239
• Molecular Formula: C34H43N11O8S
• Molecular Weight: 765.85 g/mol
• Exact Mass: 765.30
• IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: Cc1ccc(N(C(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C=O)CCN)c2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
• InChI: InChI=1S/C34H43N11O8S/c1-19-5-6-23(16-28(19)54(37,52)53)45(34-38-14-12-29(41-34)43(3)22-7-8-24-20(2)44(4)42-26(24)15-22)30(47)17-27(33(51)39-21(18-46)11-13-35)40-32(50)25(36)9-10-31(48)49/h5-8,12,14-16,18,21,25,27H,9-11,13,17,35-36H2,1-4H3,(H,39,51)(H,40,50)(H,48,49)(H2,37,52,53)/t21-,25-,27-/m0/s1
• InChIKey: FOFAWIYSBMALIH-NOOLENRPSA-N
• XLogP: 0.16
• TPSA: 291.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.85
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 168722239) is (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is Cc1ccc(N(C(=O)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C=O)CCN)c2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O.

What is the InChIKey of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is FOFAWIYSBMALIH-NOOLENRPSA-N. The full InChI is InChI=1S/C34H43N11O8S/c1-19-5-6-23(16-28(19)54(37,52)53)45(34-38-14-12-29(41-34)43(3)22-7-8-24-20(2)44(4)42-26(24)15-22)30(47)17-27(33(51)39-21(18-46)11-13-35)40-32(50)25(36)9-10-31(48)49/h5-8,12,14-16,18,21,25,27H,9-11,13,17,35-36H2,1-4H3,(H,39,51)(H,40,50)(H,48,49)(H2,37,52,53)/t21-,25-,27-/m0/s1.

What are the key properties of (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 765.85 g/mol, XLogP of 0.16, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[(2S)-1-[[(2S)-4-amino-1-oxobutan-2-yl]amino]-4-(N-[4-[(2,3-dimethylindazol-6-yl)-methylamino]pyrimidin-2-yl]-4-methyl-3-sulfamoylanilino)-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 168722239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).