(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride

C27H32ClN5O3 — CID 70280504

IUPAC(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
SMILESCOc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCN=C(N)N)C(N)=O)cc1.Cl
InChIInChI=1S/C27H31N5O3.ClH/c1-35-22-14-12-19(13-15-22)18-32(23(25(28)33)16-17-31-27(29)30)26(34)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21;/h2-15,23-24H,16-18H2,1H3,(H2,28,33)(H4,29,30,31);1H/t23-;/m1./s1
InChIKeyALQUNLNHLDXBFH-GNAFDRTKSA-N
MW510.04 g/mol
LogP2.80
Rot. Bonds11

About (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride

(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride (PubChem CID 70280504) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
PubChem CID70280504
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC Name(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride
SMILESCOc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCN=C(N)N)C(N)=O)cc1.Cl
InChIInChI=1S/C27H31N5O3.ClH/c1-35-22-14-12-19(13-15-22)18-32(23(25(28)33)16-17-31-27(29)30)26(34)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21;/h2-15,23-24H,16-18H2,1H3,(H2,28,33)(H4,29,30,31);1H/t23-;/m1./s1
InChIKeyALQUNLNHLDXBFH-GNAFDRTKSA-N
XLogP2.80
TPSA137.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(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)-3-(4-aminophenyl)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
CID 57038664
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]hexanamide;2,2,2-trifluoroacetic acid
CID 70280560
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-methoxyphenyl)ethyl]amino]pentanamide
CID 57322976
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439
(2R)-3-[4-[(cyanoamino)methylideneamino]phenyl]-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]propanamide
CID 57076474
(2R)-5-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 54167269
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide
CID 54191470
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]hexanamide
CID 57028880
benzyl N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(1S)-1-(4-methoxyphenyl)ethyl]amino]pentanoyl]-N-phenylmethoxycarbonylcarbamate
CID 57205788
2-[[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-phenylphenyl)methyl]amino]pentanoyl]amino]acetic acid
CID 54572534

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride?
The IUPAC name of (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride (CID 70280504) is (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride.
What is the SMILES notation for (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride?
The canonical SMILES for (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride is COc1ccc(CN(C(=O)C(c2ccccc2)c2ccccc2)[C@H](CCN=C(N)N)C(N)=O)cc1.Cl.
What is the InChIKey of (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride?
The InChIKey is ALQUNLNHLDXBFH-GNAFDRTKSA-N. The full InChI is InChI=1S/C27H31N5O3.ClH/c1-35-22-14-12-19(13-15-22)18-32(23(25(28)33)16-17-31-27(29)30)26(34)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21;/h2-15,23-24H,16-18H2,1H3,(H2,28,33)(H4,29,30,31);1H/t23-;/m1./s1.
What are the key properties of (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride?
(2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride has a molecular weight of 510.04 g/mol, XLogP of 2.80, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]butanamide;hydrochloride is sourced from PubChem (CID 70280504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).