2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid

C14H27N5O3 — CID 164549554

IUPAC2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESNC(N)=NCCCC(N)C(=O)NCC1CCCCC1C(=O)O
InChIInChI=1S/C14H27N5O3/c15-11(6-3-7-18-14(16)17)12(20)19-8-9-4-1-2-5-10(9)13(21)22/h9-11H,1-8,15H2,(H,19,20)(H,21,22)(H4,16,17,18)
InChIKeyRWSKJNUYVXCWQN-UHFFFAOYSA-N
MW313.40 g/mol
LogP-0.63
Rot. Bonds8

About 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid

2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 164549554) has the molecular formula C14H27N5O3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID164549554
Molecular FormulaC14H27N5O3
Molecular Weight313.40 g/mol
Exact Mass313.21
IUPAC Name2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESNC(N)=NCCCC(N)C(=O)NCC1CCCCC1C(=O)O
InChIInChI=1S/C14H27N5O3/c15-11(6-3-7-18-14(16)17)12(20)19-8-9-4-1-2-5-10(9)13(21)22/h9-11H,1-8,15H2,(H,19,20)(H,21,22)(H4,16,17,18)
InChIKeyRWSKJNUYVXCWQN-UHFFFAOYSA-N
XLogP-0.63
TPSA156.82 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 164549554) is 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid is NC(N)=NCCCC(N)C(=O)NCC1CCCCC1C(=O)O.
What is the InChIKey of 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RWSKJNUYVXCWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O3/c15-11(6-3-7-18-14(16)17)12(20)19-8-9-4-1-2-5-10(9)13(21)22/h9-11H,1-8,15H2,(H,19,20)(H,21,22)(H4,16,17,18).
What are the key properties of 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid?
2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of -0.63, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 164549554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).