5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid

C33H34N4O3 — CID 67810467

IUPAC5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid
SMILESNC(N)=NCCCC(C(=O)O)N(Cc1ccccc1-c1ccccc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N4O3/c34-33(35)36-22-12-21-29(32(39)40)37(23-27-19-10-11-20-28(27)24-13-4-1-5-14-24)31(38)30(25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-11,13-20,29-30H,12,21-23H2,(H,39,40)(H4,34,35,36)
InChIKeyVRVCEOYHSLKQGQ-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.02
Rot. Bonds12

About 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid (PubChem CID 67810467) has the molecular formula C33H34N4O3 and a molecular weight of 534.66 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid
PubChem CID67810467
Molecular FormulaC33H34N4O3
Molecular Weight534.66 g/mol
Exact Mass534.26
IUPAC Name5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid
SMILESNC(N)=NCCCC(C(=O)O)N(Cc1ccccc1-c1ccccc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H34N4O3/c34-33(35)36-22-12-21-29(32(39)40)37(23-27-19-10-11-20-28(27)24-13-4-1-5-14-24)31(38)30(25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-11,13-20,29-30H,12,21-23H2,(H,39,40)(H4,34,35,36)
InChIKeyVRVCEOYHSLKQGQ-UHFFFAOYSA-N
XLogP5.02
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.02
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

2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid
CID 54572534
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[2-[(sulfamoylamino)methyl]phenyl]methyl]amino]pentanamide
CID 67614949
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-(5-hydroxypentyl)amino]pentanamide
CID 54260788
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
(2R)-2-amino-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-N-[[4-(hydroxymethyl)phenyl]methyl]pentanamide
CID 67015266
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-methyl-N-(2-phenylethyl)pentanamide
CID 70280595
N'-[[3-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methyl]butanediamide
CID 54556398
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-ethylpentanamide
CID 54165273
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide
CID 54191470
ethyl N-[[4-[[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-(2,2-diphenylacetyl)amino]methyl]phenyl]methylcarbamoyl]carbamate
CID 54514770
2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
CID 54005681

Frequently Asked Questions

What is the IUPAC name of 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid?
The IUPAC name of 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid (CID 67810467) is 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid.
What is the SMILES notation for 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid?
The canonical SMILES for 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid is NC(N)=NCCCC(C(=O)O)N(Cc1ccccc1-c1ccccc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid?
The InChIKey is VRVCEOYHSLKQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3/c34-33(35)36-22-12-21-29(32(39)40)37(23-27-19-10-11-20-28(27)24-13-4-1-5-14-24)31(38)30(25-15-6-2-7-16-25)26-17-8-3-9-18-26/h1-11,13-20,29-30H,12,21-23H2,(H,39,40)(H4,34,35,36).
What are the key properties of 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid?
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid has a molecular weight of 534.66 g/mol, XLogP of 5.02, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(2-phenylphenyl)methyl]amino]pentanoic acid is sourced from PubChem (CID 67810467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).