(2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid

C30H53N11O3 — CID 134368878

About (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid

(2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid (PubChem CID 134368878) has the molecular formula C30H53N11O3 and a molecular weight of 615.83 g/mol. Its IUPAC name is (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid
• PubChem CID: 134368878
• Molecular Formula: C30H53N11O3
• Molecular Weight: 615.83 g/mol
• Exact Mass: 615.43
• IUPAC Name: (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid
• SMILES: Nc1cc(N2CCCC(CNC(=O)CC[C@H](N)C(=O)O)C2)nc(NCc2cn(CCCNCCCNC3CCCCC3)[nH]2)n1
• InChI: InChI=1S/C30H53N11O3/c31-25(29(43)44)10-11-28(42)35-18-22-7-4-15-40(20-22)27-17-26(32)37-30(38-27)36-19-24-21-41(39-24)16-6-13-33-12-5-14-34-23-8-2-1-3-9-23/h17,21-23,25,33-34,39H,1-16,18-20,31H2,(H,35,42)(H,43,44)(H3,32,36,37,38)/t22?,25-/m0/s1
• InChIKey: SOCZLSJRFKHVHT-TUXUZCGSSA-N
• XLogP: 1.62
• TPSA: 204.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.83
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid (CID 134368878) is (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid is Nc1cc(N2CCCC(CNC(=O)CC[C@H](N)C(=O)O)C2)nc(NCc2cn(CCCNCCCNC3CCCCC3)[nH]2)n1.

What is the InChIKey of (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid?

The InChIKey is SOCZLSJRFKHVHT-TUXUZCGSSA-N. The full InChI is InChI=1S/C30H53N11O3/c31-25(29(43)44)10-11-28(42)35-18-22-7-4-15-40(20-22)27-17-26(32)37-30(38-27)36-19-24-21-41(39-24)16-6-13-33-12-5-14-34-23-8-2-1-3-9-23/h17,21-23,25,33-34,39H,1-16,18-20,31H2,(H,35,42)(H,43,44)(H3,32,36,37,38)/t22?,25-/m0/s1.

What are the key properties of (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid?

(2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 615.83 g/mol, XLogP of 1.62, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[1-[6-amino-2-[[2-[3-[3-(cyclohexylamino)propylamino]propyl]-1H-diazet-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 134368878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).