4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane

C27H52N8O6 — CID 91485160

IUPAC4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCCN2C)CC1)C(=O)O.O=C(O)CCCNC1=NCCN1.[2H]C([2H])([2H])[2H].[2H]C([2H])[2H]
InChIInChI=1S/C18H31N5O4.C7H13N3O2.2CH4/c1-13(17(26)27)12-21-16(25)14-5-9-23(10-6-14)15(24)4-3-7-19-18-20-8-11-22(18)2;11-6(12)2-1-3-8-7-9-4-5-10-7;;/h13-14H,3-12H2,1-2H3,(H,19,20)(H,21,25)(H,26,27);1-5H2,(H,11,12)(H2,8,9,10);2*1H4/t13-;;;/m0.../s1/i;;1D4;1D3
InChIKeyYINWGYZZIMUVAP-YDKXCRCLSA-N
MW591.81 g/mol
LogP0.41
Rot. Bonds12

About 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane

4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane (PubChem CID 91485160) has the molecular formula C27H52N8O6 and a molecular weight of 591.81 g/mol. Its IUPAC name is 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane.

Molecular Properties

Compound Name4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane
PubChem CID91485160
Molecular FormulaC27H52N8O6
Molecular Weight591.81 g/mol
Exact Mass591.44
IUPAC Name4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane
SMILESC[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCCN2C)CC1)C(=O)O.O=C(O)CCCNC1=NCCN1.[2H]C([2H])([2H])[2H].[2H]C([2H])[2H]
InChIInChI=1S/C18H31N5O4.C7H13N3O2.2CH4/c1-13(17(26)27)12-21-16(25)14-5-9-23(10-6-14)15(24)4-3-7-19-18-20-8-11-22(18)2;11-6(12)2-1-3-8-7-9-4-5-10-7;;/h13-14H,3-12H2,1-2H3,(H,19,20)(H,21,25)(H,26,27);1-5H2,(H,11,12)(H2,8,9,10);2*1H4/t13-;;;/m0.../s1/i;;1D4;1D3
InChIKeyYINWGYZZIMUVAP-YDKXCRCLSA-N
XLogP0.41
TPSA188.06 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.81
LogP ≤ 50.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane?
The IUPAC name of 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane (CID 91485160) is 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane.
What is the SMILES notation for 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane?
The canonical SMILES for 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane is C[C@@H](CNC(=O)C1CCN(C(=O)CCCNC2=NCCN2C)CC1)C(=O)O.O=C(O)CCCNC1=NCCN1.[2H]C([2H])([2H])[2H].[2H]C([2H])[2H].
What is the InChIKey of 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane?
The InChIKey is YINWGYZZIMUVAP-YDKXCRCLSA-N. The full InChI is InChI=1S/C18H31N5O4.C7H13N3O2.2CH4/c1-13(17(26)27)12-21-16(25)14-5-9-23(10-6-14)15(24)4-3-7-19-18-20-8-11-22(18)2;11-6(12)2-1-3-8-7-9-4-5-10-7;;/h13-14H,3-12H2,1-2H3,(H,19,20)(H,21,25)(H,26,27);1-5H2,(H,11,12)(H2,8,9,10);2*1H4/t13-;;;/m0.../s1/i;;1D4;1D3.
What are the key properties of 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane?
4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane has a molecular weight of 591.81 g/mol, XLogP of 0.41, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dihydro-1H-imidazol-2-ylamino)butanoic acid;(2S)-2-methyl-3-[[1-[4-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]butanoyl]piperidine-4-carbonyl]amino]propanoic acid;tetradeuteriomethane;trideuteriomethane is sourced from PubChem (CID 91485160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).