N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide

C18H28N4O2 — CID 148772507

IUPACN-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)C[C@H](C)Cc1ccccc1
InChIInChI=1S/C18H28N4O2/c1-13(11-15-7-4-3-5-8-15)12-17(24)16(22-14(2)23)9-6-10-21-18(19)20/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,22,23)(H4,19,20,21)/t13-,16?/m1/s1
InChIKeyOIRKPCZKUCFBJT-JBZHPUCOSA-N
MW332.45 g/mol
LogP1.38
Rot. Bonds10

About N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide

N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide (PubChem CID 148772507) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide
PubChem CID148772507
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC NameN-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide
SMILESCC(=O)NC(CCCN=C(N)N)C(=O)C[C@H](C)Cc1ccccc1
InChIInChI=1S/C18H28N4O2/c1-13(11-15-7-4-3-5-8-15)12-17(24)16(22-14(2)23)9-6-10-21-18(19)20/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,22,23)(H4,19,20,21)/t13-,16?/m1/s1
InChIKeyOIRKPCZKUCFBJT-JBZHPUCOSA-N
XLogP1.38
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.38
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

tert-butyl N-[(2S,5S)-9-(diaminomethylideneamino)-2-methyl-4-oxo-1-phenylnonan-5-yl]carbamate
CID 161238944
(2R)-2-acetamido-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 71450063
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(diaminomethylideneamino)-N-[(2S)-1-phenylpropan-2-yl]pentanamide
CID 167095807
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 14513775
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 14999608
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]hexanamide
CID 10461566
2-[2-[(2-amino-3-phenylpropanoyl)amino]propanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 4556905
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 71423139
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 175797991
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoic acid
CID 18232615
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18745758
N-[(2S,5S)-10-amino-10-imino-2-methyl-4-oxo-1-phenyldecan-5-yl]-4-oxopentanamide
CID 165105516

Frequently Asked Questions

What is the IUPAC name of N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide?
The IUPAC name of N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide (CID 148772507) is N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide.
What is the SMILES notation for N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide?
The canonical SMILES for N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide is CC(=O)NC(CCCN=C(N)N)C(=O)C[C@H](C)Cc1ccccc1.
What is the InChIKey of N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide?
The InChIKey is OIRKPCZKUCFBJT-JBZHPUCOSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13(11-15-7-4-3-5-8-15)12-17(24)16(22-14(2)23)9-6-10-21-18(19)20/h3-5,7-8,13,16H,6,9-12H2,1-2H3,(H,22,23)(H4,19,20,21)/t13-,16?/m1/s1.
What are the key properties of N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide?
N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide has a molecular weight of 332.45 g/mol, XLogP of 1.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R)-1-(diaminomethylideneamino)-7-methyl-5-oxo-8-phenyloctan-4-yl]acetamide is sourced from PubChem (CID 148772507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).