2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide

C9H19N5O2 — CID 137349924

IUPAC2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide
SMILESCC(=O)[C@H](CCCN=C(N)N)NC(=O)CN
InChIInChI=1S/C9H19N5O2/c1-6(15)7(14-8(16)5-10)3-2-4-13-9(11)12/h7H,2-5,10H2,1H3,(H,14,16)(H4,11,12,13)/t7-/m0/s1
InChIKeyCAKKYWQZWULXCC-ZETCQYMHSA-N
MW229.28 g/mol
LogP-1.93
Rot. Bonds7

About 2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide

2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide (PubChem CID 137349924) has the molecular formula C9H19N5O2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide
PubChem CID137349924
Molecular FormulaC9H19N5O2
Molecular Weight229.28 g/mol
Exact Mass229.15
IUPAC Name2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide
SMILESCC(=O)[C@H](CCCN=C(N)N)NC(=O)CN
InChIInChI=1S/C9H19N5O2/c1-6(15)7(14-8(16)5-10)3-2-4-13-9(11)12/h7H,2-5,10H2,1H3,(H,14,16)(H4,11,12,13)/t7-/m0/s1
InChIKeyCAKKYWQZWULXCC-ZETCQYMHSA-N
XLogP-1.93
TPSA136.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
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-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide?
The IUPAC name of 2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide (CID 137349924) is 2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide.
What is the SMILES notation for 2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide?
The canonical SMILES for 2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide is CC(=O)[C@H](CCCN=C(N)N)NC(=O)CN.
What is the InChIKey of 2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide?
The InChIKey is CAKKYWQZWULXCC-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19N5O2/c1-6(15)7(14-8(16)5-10)3-2-4-13-9(11)12/h7H,2-5,10H2,1H3,(H,14,16)(H4,11,12,13)/t7-/m0/s1.
What are the key properties of 2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide?
2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide has a molecular weight of 229.28 g/mol, XLogP of -1.93, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]acetamide is sourced from PubChem (CID 137349924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).