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

C36H67N12O3+ — CID 71813517

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[n+](CCCC2CCCCC2)cn1CCCC1CCCCC1
InChIInChI=1S/C36H66N12O3/c37-29(33(50)46-31(18-8-20-44-36(41)42)34(51)45-30(32(38)49)17-7-19-43-35(39)40)23-28-24-47(21-9-15-26-11-3-1-4-12-26)25-48(28)22-10-16-27-13-5-2-6-14-27/h24-27,29-31H,1-23,37H2,(H11-,38,39,40,41,42,43,44,45,46,49,50,51)/p+1/t29-,30-,31-/m0/s1
InChIKeyHJDLIOAVQBTJRU-CHQNGUEUSA-O
MW716.01 g/mol
LogP0.93
Rot. Bonds23

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

(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71813517) has the molecular formula C36H67N12O3+ and a molecular weight of 716.01 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-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-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
PubChem CID71813517
Molecular FormulaC36H67N12O3+
Molecular Weight716.01 g/mol
Exact Mass715.55
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide
SMILESNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c[n+](CCCC2CCCCC2)cn1CCCC1CCCCC1
InChIInChI=1S/C36H66N12O3/c37-29(33(50)46-31(18-8-20-44-36(41)42)34(51)45-30(32(38)49)17-7-19-43-35(39)40)23-28-24-47(21-9-15-26-11-3-1-4-12-26)25-48(28)22-10-16-27-13-5-2-6-14-27/h24-27,29-31H,1-23,37H2,(H11-,38,39,40,41,42,43,44,45,46,49,50,51)/p+1/t29-,30-,31-/m0/s1
InChIKeyHJDLIOAVQBTJRU-CHQNGUEUSA-O
XLogP0.93
TPSA264.92 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.01
LogP ≤ 50.93
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-bis(3-cyclohexylpropyl)imidazol-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-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide (CID 71813517) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-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-bis(3-cyclohexylpropyl)imidazol-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-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide is NC(=O)[C@H](CCCN=C(N)N)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-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is HJDLIOAVQBTJRU-CHQNGUEUSA-O. The full InChI is InChI=1S/C36H66N12O3/c37-29(33(50)46-31(18-8-20-44-36(41)42)34(51)45-30(32(38)49)17-7-19-43-35(39)40)23-28-24-47(21-9-15-26-11-3-1-4-12-26)25-48(28)22-10-16-27-13-5-2-6-14-27/h24-27,29-31H,1-23,37H2,(H11-,38,39,40,41,42,43,44,45,46,49,50,51)/p+1/t29-,30-,31-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[1,3-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 716.01 g/mol, XLogP of 0.93, 23 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-bis(3-cyclohexylpropyl)imidazol-1-ium-4-yl]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71813517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).