(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

C14H28N6O3 — CID 137348621

IUPAC(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1
InChIKeyVZSVGUHOHBMCOO-RYUDHWBXSA-N
MW328.42 g/mol
LogP-1.64
Rot. Bonds12

About (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide

(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (PubChem CID 137348621) has the molecular formula C14H28N6O3 and a molecular weight of 328.42 g/mol. Its IUPAC name is (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
PubChem CID137348621
Molecular FormulaC14H28N6O3
Molecular Weight328.42 g/mol
Exact Mass328.22
IUPAC Name(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
SMILESCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIInChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1
InChIKeyVZSVGUHOHBMCOO-RYUDHWBXSA-N
XLogP-1.64
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 5-1.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The IUPAC name of (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide (CID 137348621) is (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The canonical SMILES for (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is CC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C=O)CCCN=C(N)N.
What is the InChIKey of (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
The InChIKey is VZSVGUHOHBMCOO-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H28N6O3/c1-10(22)19-12(6-2-3-7-15)13(23)20-11(9-21)5-4-8-18-14(16)17/h9,11-12H,2-8,15H2,1H3,(H,19,22)(H,20,23)(H4,16,17,18)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide?
(2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide has a molecular weight of 328.42 g/mol, XLogP of -1.64, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-6-amino-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide is sourced from PubChem (CID 137348621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).