4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide

C26H27N7O6 — CID 69462645

IUPAC4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide
SMILESNC(N)=Nc1ccc(C(=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N7O6/c27-25(28)30-17-8-6-16(7-9-17)23(36)33-22(35)14-29-24(37)21(15-34)32-26(38)31-18-10-12-20(13-11-18)39-19-4-2-1-3-5-19/h1-13,21,34H,14-15H2,(H,29,37)(H4,27,28,30)(H2,31,32,38)(H,33,35,36)/t21-/m0/s1
InChIKeyJMCHLHBTQJXPLW-NRFANRHFSA-N
MW533.55 g/mol
LogP0.94
Rot. Bonds10

About 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide

4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide (PubChem CID 69462645) has the molecular formula C26H27N7O6 and a molecular weight of 533.55 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide
PubChem CID69462645
Molecular FormulaC26H27N7O6
Molecular Weight533.55 g/mol
Exact Mass533.20
IUPAC Name4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide
SMILESNC(N)=Nc1ccc(C(=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C26H27N7O6/c27-25(28)30-17-8-6-16(7-9-17)23(36)33-22(35)14-29-24(37)21(15-34)32-26(38)31-18-10-12-20(13-11-18)39-19-4-2-1-3-5-19/h1-13,21,34H,14-15H2,(H,29,37)(H4,27,28,30)(H2,31,32,38)(H,33,35,36)/t21-/m0/s1
InChIKeyJMCHLHBTQJXPLW-NRFANRHFSA-N
XLogP0.94
TPSA210.26 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 50.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid
CID 15234496
2-[(4-phenoxyphenyl)carbamoylamino]acetamide
CID 54573281
N-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]-4-phenoxybenzamide
CID 9405216
methyl (2S)-2-[(4-phenoxyphenyl)carbamoylamino]propanoate
CID 5389782
N-(4-acetamidophenyl)-4-phenoxybenzamide
CID 16651566
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
4-[(4-phenoxybenzoyl)amino]benzoate
CID 6953062
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-(carbamoylamino)benzoate
CID 2527993
N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide
CID 67302403
N-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-4-phenoxybenzamide
CID 25483291
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-benzamidobutanoate
CID 55379808
N-[1-oxo-1-(4-phenoxyanilino)propan-2-yl]benzamide
CID 24639209

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide?
The IUPAC name of 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide (CID 69462645) is 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide?
The canonical SMILES for 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide is NC(N)=Nc1ccc(C(=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide?
The InChIKey is JMCHLHBTQJXPLW-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N7O6/c27-25(28)30-17-8-6-16(7-9-17)23(36)33-22(35)14-29-24(37)21(15-34)32-26(38)31-18-10-12-20(13-11-18)39-19-4-2-1-3-5-19/h1-13,21,34H,14-15H2,(H,29,37)(H4,27,28,30)(H2,31,32,38)(H,33,35,36)/t21-/m0/s1.
What are the key properties of 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide?
4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide has a molecular weight of 533.55 g/mol, XLogP of 0.94, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide is sourced from PubChem (CID 69462645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).