2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one

C24H31N3O2 — CID 67912500

IUPAC2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one
SMILESCNC(Cc1ccccc1)C(=O)C1(C(=O)C(N)CCCCN)Cc2ccccc21
InChIInChI=1S/C24H31N3O2/c1-27-21(15-17-9-3-2-4-10-17)23(29)24(16-18-11-5-6-12-19(18)24)22(28)20(26)13-7-8-14-25/h2-6,9-12,20-21,27H,7-8,13-16,25-26H2,1H3
InChIKeyFRPACOZCTZQXSP-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.91
Rot. Bonds11

About 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one

2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one (PubChem CID 67912500) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one.

Molecular Properties

Compound Name2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one
PubChem CID67912500
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one
SMILESCNC(Cc1ccccc1)C(=O)C1(C(=O)C(N)CCCCN)Cc2ccccc21
InChIInChI=1S/C24H31N3O2/c1-27-21(15-17-9-3-2-4-10-17)23(29)24(16-18-11-5-6-12-19(18)24)22(28)20(26)13-7-8-14-25/h2-6,9-12,20-21,27H,7-8,13-16,25-26H2,1H3
InChIKeyFRPACOZCTZQXSP-UHFFFAOYSA-N
XLogP1.91
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
CID 87770950
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 145456719
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 9209271
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
6-amino-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18307641
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 145456751
4-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18303575
2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18224007
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18307663
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one?
The IUPAC name of 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one (CID 67912500) is 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one.
What is the SMILES notation for 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one?
The canonical SMILES for 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one is CNC(Cc1ccccc1)C(=O)C1(C(=O)C(N)CCCCN)Cc2ccccc21.
What is the InChIKey of 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one?
The InChIKey is FRPACOZCTZQXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-27-21(15-17-9-3-2-4-10-17)23(29)24(16-18-11-5-6-12-19(18)24)22(28)20(26)13-7-8-14-25/h2-6,9-12,20-21,27H,7-8,13-16,25-26H2,1H3.
What are the key properties of 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one?
2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one has a molecular weight of 393.53 g/mol, XLogP of 1.91, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-1-[7-[2-(methylamino)-3-phenylpropanoyl]-7-bicyclo[4.2.0]octa-1,3,5-trienyl]hexan-1-one is sourced from PubChem (CID 67912500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).