N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide

C17H26N4O2 — CID 54252506

IUPACN-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide
SMILESCCCCCCC(=O)NC(=O)[C@H](Cc1ccccc1)N=C(N)N
InChIInChI=1S/C17H26N4O2/c1-2-3-4-8-11-15(22)21-16(23)14(20-17(18)19)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H4,18,19,20)(H,21,22,23)/t14-/m0/s1
InChIKeyQXTHZLMGUSYMBR-AWEZNQCLSA-N
MW318.42 g/mol
LogP1.48
Rot. Bonds9

About N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide

N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide (PubChem CID 54252506) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide.

Molecular Properties

Compound NameN-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide
PubChem CID54252506
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC NameN-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide
SMILESCCCCCCC(=O)NC(=O)[C@H](Cc1ccccc1)N=C(N)N
InChIInChI=1S/C17H26N4O2/c1-2-3-4-8-11-15(22)21-16(23)14(20-17(18)19)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H4,18,19,20)(H,21,22,23)/t14-/m0/s1
InChIKeyQXTHZLMGUSYMBR-AWEZNQCLSA-N
XLogP1.48
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Related Compounds

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084
N-(2-phenylacetyl)octadecanamide
CID 175258087
N-[(2S)-1-phenylpropan-2-yl]heptanamide
CID 102304960
sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate
CID 101365376
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
N-[(2S)-1-(dodecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanamide
CID 12049932
2-amino-1-phenyldecan-3-one;hydrochloride
CID 3073894

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide?
The IUPAC name of N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide (CID 54252506) is N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide.
What is the SMILES notation for N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide?
The canonical SMILES for N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide is CCCCCCC(=O)NC(=O)[C@H](Cc1ccccc1)N=C(N)N.
What is the InChIKey of N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide?
The InChIKey is QXTHZLMGUSYMBR-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-2-3-4-8-11-15(22)21-16(23)14(20-17(18)19)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H4,18,19,20)(H,21,22,23)/t14-/m0/s1.
What are the key properties of N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide?
N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide has a molecular weight of 318.42 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diaminomethylideneamino)-3-phenylpropanoyl]heptanamide is sourced from PubChem (CID 54252506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).