(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C55H64N14O8S2 — CID 159355096

About (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 159355096) has the molecular formula C55H64N14O8S2 and a molecular weight of 1113.34 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 159355096
• Molecular Formula: C55H64N14O8S2
• Molecular Weight: 1113.34 g/mol
• Exact Mass: 1112.45
• IUPAC Name: (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• SMILES: CCCCCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCCCc2cccc3[nH]ncc23)nc1C.Cc1nc(NCCCc2cccc3[nH]ncc23)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O
• InChI: InChI=1S/C30H37N7O4S.C25H27N7O4S/c1-4-5-6-15-41-29(40)24(18-32-27(38)25-13-9-16-42-25)36-28(39)26-19(2)34-30(35-20(26)3)31-14-8-11-21-10-7-12-23-22(21)17-33-37-23;1-14-21(23(34)31-19(24(35)36)13-27-22(33)20-9-5-11-37-20)15(2)30-25(29-14)26-10-4-7-16-6-3-8-18-17(16)12-28-32-18/h7,9-10,12-13,16-17,24H,4-6,8,11,14-15,18H2,1-3H3,(H,32,38)(H,33,37)(H,36,39)(H,31,34,35);3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,27,33)(H,28,32)(H,31,34)(H,35,36)(H,26,29,30)/t24-;19-/m00/s1
• InChIKey: LHVAZYFSUQEPHZ-GIUNQQAQSA-N
• XLogP: 7.03
• TPSA: 312.98 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1113.34
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The IUPAC name of (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 159355096) is (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

What is the SMILES notation for (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The canonical SMILES for (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is CCCCCOC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1c(C)nc(NCCCc2cccc3[nH]ncc23)nc1C.Cc1nc(NCCCc2cccc3[nH]ncc23)nc(C)c1C(=O)N[C@@H](CNC(=O)c1cccs1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The InChIKey is LHVAZYFSUQEPHZ-GIUNQQAQSA-N. The full InChI is InChI=1S/C30H37N7O4S.C25H27N7O4S/c1-4-5-6-15-41-29(40)24(18-32-27(38)25-13-9-16-42-25)36-28(39)26-19(2)34-30(35-20(26)3)31-14-8-11-21-10-7-12-23-22(21)17-33-37-23;1-14-21(23(34)31-19(24(35)36)13-27-22(33)20-9-5-11-37-20)15(2)30-25(29-14)26-10-4-7-16-6-3-8-18-17(16)12-28-32-18/h7,9-10,12-13,16-17,24H,4-6,8,11,14-15,18H2,1-3H3,(H,32,38)(H,33,37)(H,36,39)(H,31,34,35);3,5-6,8-9,11-12,19H,4,7,10,13H2,1-2H3,(H,27,33)(H,28,32)(H,31,34)(H,35,36)(H,26,29,30)/t24-;19-/m00/s1.

What are the key properties of (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

(2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 1113.34 g/mol, XLogP of 7.03, 26 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;pentyl (2S)-2-[[2-[3-(1H-indazol-4-yl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 159355096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).