N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

C22H28N6O3 — CID 71461185

IUPACN-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
SMILESNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccccc1
InChIInChI=1S/C22H28N6O3/c23-19(29)18(14-15-8-3-1-4-9-15)28-21(31)17(12-7-13-26-22(24)25)27-20(30)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,23,29)(H,27,30)(H,28,31)(H4,24,25,26)/t17-,18-/m1/s1
InChIKeyAYCCDRRQDKILDD-QZTJIDSGSA-N
MW424.51 g/mol
LogP0.05
Rot. Bonds11

About N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide

N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (PubChem CID 71461185) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
PubChem CID71461185
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC NameN-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide
SMILESNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccccc1
InChIInChI=1S/C22H28N6O3/c23-19(29)18(14-15-8-3-1-4-9-15)28-21(31)17(12-7-13-26-22(24)25)27-20(30)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,23,29)(H,27,30)(H,28,31)(H4,24,25,26)/t17-,18-/m1/s1
InChIKeyAYCCDRRQDKILDD-QZTJIDSGSA-N
XLogP0.05
TPSA165.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

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CID 155537428
Bibo3304
CID 5311022
phenylacetyl-Arg-Val-Arg-4-amidinobenzylamide
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CID 53356803
N-[(3R,6S,9S,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
CID 71586081
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
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N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2211217
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N-Phenethylbenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide (CID 71461185) is N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)c1ccccc1.
What is the InChIKey of N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?
The InChIKey is AYCCDRRQDKILDD-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H28N6O3/c23-19(29)18(14-15-8-3-1-4-9-15)28-21(31)17(12-7-13-26-22(24)25)27-20(30)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,23,29)(H,27,30)(H,28,31)(H4,24,25,26)/t17-,18-/m1/s1.
What are the key properties of N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide?
N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide has a molecular weight of 424.51 g/mol, XLogP of 0.05, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 71461185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).