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

C30H55N8O2+ — CID 71813515

IUPAC(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[n+](CCCC2CCCCC2)cn1CCCC1CCCCC1
InChIInChI=1S/C30H54N8O2/c31-26(29(40)36-27(28(32)39)16-7-17-35-30(33)34)20-25-21-37(18-8-14-23-10-3-1-4-11-23)22-38(25)19-9-15-24-12-5-2-6-13-24/h21-24,26-27H,1-20,31H2,(H6-,32,33,34,35,36,39,40)/p+1/t26-,27-/m0/s1
InChIKeyNRRADCVFQRUAIW-SVBPBHIXSA-O
MW559.82 g/mol
LogP2.39
Rot. Bonds17

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

(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71813515) has the molecular formula C30H55N8O2+ and a molecular weight of 559.82 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID71813515
Molecular FormulaC30H55N8O2+
Molecular Weight559.82 g/mol
Exact Mass559.44
IUPAC Name(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[n+](CCCC2CCCCC2)cn1CCCC1CCCCC1
InChIInChI=1S/C30H54N8O2/c31-26(29(40)36-27(28(32)39)16-7-17-35-30(33)34)20-25-21-37(18-8-14-23-10-3-1-4-11-23)22-38(25)19-9-15-24-12-5-2-6-13-24/h21-24,26-27H,1-20,31H2,(H6-,32,33,34,35,36,39,40)/p+1/t26-,27-/m0/s1
InChIKeyNRRADCVFQRUAIW-SVBPBHIXSA-O
XLogP2.39
TPSA171.42 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.82
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 71813515) is (2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[n+](CCCC2CCCCC2)cn1CCCC1CCCCC1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is NRRADCVFQRUAIW-SVBPBHIXSA-O. The full InChI is InChI=1S/C30H54N8O2/c31-26(29(40)36-27(28(32)39)16-7-17-35-30(33)34)20-25-21-37(18-8-14-23-10-3-1-4-11-23)22-38(25)19-9-15-24-12-5-2-6-13-24/h21-24,26-27H,1-20,31H2,(H6-,32,33,34,35,36,39,40)/p+1/t26-,27-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 559.82 g/mol, XLogP of 2.39, 17 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-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71813515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).