(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C46H91N12O3+ — CID 72708115

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCCCCCn1c[n+](CCCCCCCCCCCCCC)cc1C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C46H90N12O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-57-36-38(58(37-57)34-26-24-22-20-18-16-14-12-10-8-6-4-2)35-41(56-43(60)39(47)29-27-31-53-45(49)50)44(61)55-40(42(48)59)30-28-32-54-46(51)52/h36-37,39-41H,3-35,47H2,1-2H3,(H11-,48,49,50,51,52,53,54,55,56,59,60,61)/p+1/t39-,40-,41-/m0/s1
InChIKeyGPFVTDBRKRKAQL-YKXUKSTASA-O
MW860.31 g/mol
LogP5.61
Rot. Bonds41

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 72708115) has the molecular formula C46H91N12O3+ and a molecular weight of 860.31 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID72708115
Molecular FormulaC46H91N12O3+
Molecular Weight860.31 g/mol
Exact Mass859.73
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCCCCCCCCCCCCCCn1c[n+](CCCCCCCCCCCCCC)cc1C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C46H90N12O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-57-36-38(58(37-57)34-26-24-22-20-18-16-14-12-10-8-6-4-2)35-41(56-43(60)39(47)29-27-31-53-45(49)50)44(61)55-40(42(48)59)30-28-32-54-46(51)52/h36-37,39-41H,3-35,47H2,1-2H3,(H11-,48,49,50,51,52,53,54,55,56,59,60,61)/p+1/t39-,40-,41-/m0/s1
InChIKeyGPFVTDBRKRKAQL-YKXUKSTASA-O
XLogP5.61
TPSA264.92 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.31
LogP ≤ 55.61
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'}

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 72708115) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CCCCCCCCCCCCCCn1c[n+](CCCCCCCCCCCCCC)cc1C[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is GPFVTDBRKRKAQL-YKXUKSTASA-O. The full InChI is InChI=1S/C46H90N12O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-57-36-38(58(37-57)34-26-24-22-20-18-16-14-12-10-8-6-4-2)35-41(56-43(60)39(47)29-27-31-53-45(49)50)44(61)55-40(42(48)59)30-28-32-54-46(51)52/h36-37,39-41H,3-35,47H2,1-2H3,(H11-,48,49,50,51,52,53,54,55,56,59,60,61)/p+1/t39-,40-,41-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 860.31 g/mol, XLogP of 5.61, 41 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[1,3-di(tetradecyl)imidazol-1-ium-4-yl]-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 72708115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).