(2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide

C33H31N5O3 — CID 57076474

IUPAC(2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](Cc2ccc(/N=C/NC#N)cc2)C(N)=O)cc1
InChIInChI=1S/C33H31N5O3/c1-41-29-18-14-25(15-19-29)21-38(30(32(35)39)20-24-12-16-28(17-13-24)37-23-36-22-34)33(40)31(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19,23,30-31H,20-21H2,1H3,(H2,35,39)(H,36,37)/t30-/m1/s1
InChIKeyUZJLAJJCLGGQLR-SSEXGKCCSA-N
MW545.64 g/mol
LogP4.68
Rot. Bonds12

About (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide

(2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 57076474) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID57076474
Molecular FormulaC33H31N5O3
Molecular Weight545.64 g/mol
Exact Mass545.24
IUPAC Name(2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](Cc2ccc(/N=C/NC#N)cc2)C(N)=O)cc1
InChIInChI=1S/C33H31N5O3/c1-41-29-18-14-25(15-19-29)21-38(30(32(35)39)20-24-12-16-28(17-13-24)37-23-36-22-34)33(40)31(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19,23,30-31H,20-21H2,1H3,(H2,35,39)(H,36,37)/t30-/m1/s1
InChIKeyUZJLAJJCLGGQLR-SSEXGKCCSA-N
XLogP4.68
TPSA120.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-aminophenyl)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
CID 57038664
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide
CID 57156147
(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride
CID 70280051
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
CID 70280504
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid
CID 70280560
2-[(4-methoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 42895030
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide
CID 57322976
[(2S)-1-amino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]-benzylcarbamic acid
CID 66968639
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
methyl (2S)-2-[[(2S)-2-chloropropanoyl]-[(4-methoxyphenyl)methyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 56642546
N-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide
CID 133236577
(2R)-5-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 54167269

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide (CID 57076474) is (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](Cc2ccc(/N=C/NC#N)cc2)C(N)=O)cc1.
What is the InChIKey of (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is UZJLAJJCLGGQLR-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-41-29-18-14-25(15-19-29)21-38(30(32(35)39)20-24-12-16-28(17-13-24)37-23-36-22-34)33(40)31(26-8-4-2-5-9-26)27-10-6-3-7-11-27/h2-19,23,30-31H,20-21H2,1H3,(H2,35,39)(H,36,37)/t30-/m1/s1.
What are the key properties of (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide?
(2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 545.64 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 57076474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).