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

C30H52N12O3 — CID 118965369

IUPAC(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid
SMILESNc1cc(N2CCCC(CNC(=O)CC[C@H](N)C(=O)O)C2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C30H52N12O3/c31-25(29(44)45)10-11-28(43)35-18-22-7-4-15-41(20-22)27-17-26(32)37-30(38-27)36-19-24-21-42(40-39-24)16-6-13-33-12-5-14-34-23-8-2-1-3-9-23/h17,21-23,25,33-34H,1-16,18-20,31H2,(H,35,43)(H,44,45)(H3,32,36,37,38)/t22?,25-/m0/s1
InChIKeyITEGBHZHKJGEOF-TUXUZCGSSA-N
MW628.83 g/mol
LogP1.08
Rot. Bonds19

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

(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid (PubChem CID 118965369) has the molecular formula C30H52N12O3 and a molecular weight of 628.83 g/mol. Its IUPAC name is (2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-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-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid
PubChem CID118965369
Molecular FormulaC30H52N12O3
Molecular Weight628.83 g/mol
Exact Mass628.43
IUPAC Name(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid
SMILESNc1cc(N2CCCC(CNC(=O)CC[C@H](N)C(=O)O)C2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIInChI=1S/C30H52N12O3/c31-25(29(44)45)10-11-28(43)35-18-22-7-4-15-41(20-22)27-17-26(32)37-30(38-27)36-19-24-21-42(40-39-24)16-6-13-33-12-5-14-34-23-8-2-1-3-9-23/h17,21-23,25,33-34H,1-16,18-20,31H2,(H,35,43)(H,44,45)(H3,32,36,37,38)/t22?,25-/m0/s1
InChIKeyITEGBHZHKJGEOF-TUXUZCGSSA-N
XLogP1.08
TPSA214.26 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500628.83
LogP ≤ 51.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-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-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid (CID 118965369) is (2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-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-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-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-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-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)nn2)n1.
What is the InChIKey of (2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid?
The InChIKey is ITEGBHZHKJGEOF-TUXUZCGSSA-N. The full InChI is InChI=1S/C30H52N12O3/c31-25(29(44)45)10-11-28(43)35-18-22-7-4-15-41(20-22)27-17-26(32)37-30(38-27)36-19-24-21-42(40-39-24)16-6-13-33-12-5-14-34-23-8-2-1-3-9-23/h17,21-23,25,33-34H,1-16,18-20,31H2,(H,35,43)(H,44,45)(H3,32,36,37,38)/t22?,25-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid has a molecular weight of 628.83 g/mol, XLogP of 1.08, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[1-[6-amino-2-[[1-[3-[3-(cyclohexylamino)propylamino]propyl]triazol-4-yl]methylamino]pyrimidin-4-yl]piperidin-3-yl]methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 118965369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).