(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

C32H63N8O2+ — CID 72708188

IUPAC(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C32H62N8O2/c1-3-5-7-9-11-13-15-17-22-39-25-27(40(26-39)23-18-16-14-12-10-8-6-4-2)24-28(33)31(42)38-29(30(34)41)20-19-21-37-32(35)36/h25-26,28-29H,3-24,33H2,1-2H3,(H6-,34,35,36,37,38,41,42)/p+1/t28-,29-/m0/s1
InChIKeyMOQXASNXHRVCHK-VMPREFPWSA-O
MW591.91 g/mol
LogP3.95
Rot. Bonds27

About (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 72708188) has the molecular formula C32H63N8O2+ and a molecular weight of 591.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID72708188
Molecular FormulaC32H63N8O2+
Molecular Weight591.91 g/mol
Exact Mass591.51
IUPAC Name(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C32H62N8O2/c1-3-5-7-9-11-13-15-17-22-39-25-27(40(26-39)23-18-16-14-12-10-8-6-4-2)24-28(33)31(42)38-29(30(34)41)20-19-21-37-32(35)36/h25-26,28-29H,3-24,33H2,1-2H3,(H6-,34,35,36,37,38,41,42)/p+1/t28-,29-/m0/s1
InChIKeyMOQXASNXHRVCHK-VMPREFPWSA-O
XLogP3.95
TPSA171.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.91
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Protirelin
CID 638678
Anserine
CID 112072
Adh-1
CID 9916058
Anserine zwitterion
CID 6992114
Cetasine
CID 90658938
Balenine
CID 10198648
His-Gly zwitterion
CID 7009645
Myristoyl Tripeptide-1
CID 91864502
N-(4-Amino-1-oxobutyl)-3-methyl-L-histidine
CID 20849429
5-Oxoprolylhistidylprolinamide
CID 32281
MeTRH
CID 5311291
5-Oxo-L-prolyl-2-bromo-1-methyl-L-histidyl-L-prolinamide
CID 127032259

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 72708188) is (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is MOQXASNXHRVCHK-VMPREFPWSA-O. The full InChI is InChI=1S/C32H62N8O2/c1-3-5-7-9-11-13-15-17-22-39-25-27(40(26-39)23-18-16-14-12-10-8-6-4-2)24-28(33)31(42)38-29(30(34)41)20-19-21-37-32(35)36/h25-26,28-29H,3-24,33H2,1-2H3,(H6-,34,35,36,37,38,41,42)/p+1/t28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 591.91 g/mol, XLogP of 3.95, 27 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 72708188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).