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

C38H75N12O3+ — CID 72708119

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C38H74N12O3/c1-3-5-7-9-11-13-15-17-25-49-28-30(50(29-49)26-18-16-14-12-10-8-6-4-2)27-31(39)35(52)48-33(22-20-24-46-38(43)44)36(53)47-32(34(40)51)21-19-23-45-37(41)42/h28-29,31-33H,3-27,39H2,1-2H3,(H11-,40,41,42,43,44,45,46,47,48,51,52,53)/p+1/t31-,32-,33-/m0/s1
InChIKeyVOBUPYDLPAACJI-ZDCRTTOTSA-O
MW748.10 g/mol
LogP2.49
Rot. Bonds33

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 72708119) has the molecular formula C38H75N12O3+ and a molecular weight of 748.10 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID72708119
Molecular FormulaC38H75N12O3+
Molecular Weight748.10 g/mol
Exact Mass747.61
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C38H74N12O3/c1-3-5-7-9-11-13-15-17-25-49-28-30(50(29-49)26-18-16-14-12-10-8-6-4-2)27-31(39)35(52)48-33(22-20-24-46-38(43)44)36(53)47-32(34(40)51)21-19-23-45-37(41)42/h28-29,31-33H,3-27,39H2,1-2H3,(H11-,40,41,42,43,44,45,46,47,48,51,52,53)/p+1/t31-,32-,33-/m0/s1
InChIKeyVOBUPYDLPAACJI-ZDCRTTOTSA-O
XLogP2.49
TPSA264.92 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.10
LogP ≤ 52.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 72708119) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide is CCCCCCCCCCn1c[n+](CCCCCCCCCC)cc1C[C@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is VOBUPYDLPAACJI-ZDCRTTOTSA-O. The full InChI is InChI=1S/C38H74N12O3/c1-3-5-7-9-11-13-15-17-25-49-28-30(50(29-49)26-18-16-14-12-10-8-6-4-2)27-31(39)35(52)48-33(22-20-24-46-38(43)44)36(53)47-32(34(40)51)21-19-23-45-37(41)42/h28-29,31-33H,3-27,39H2,1-2H3,(H11-,40,41,42,43,44,45,46,47,48,51,52,53)/p+1/t31-,32-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 748.10 g/mol, XLogP of 2.49, 33 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1,3-didecylimidazol-1-ium-4-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 72708119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).