(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide

C29H42N6O3 — CID 176814317

IUPAC(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide
SMILESCCCC1CCN([C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc2ccc(O)cc2)c2ccccc2)CC1
InChIInChI=1S/C29H42N6O3/c1-2-7-21-15-18-35(19-16-21)26(23-8-4-3-5-9-23)28(38)34-25(10-6-17-32-29(30)31)27(37)33-20-22-11-13-24(36)14-12-22/h3-5,8-9,11-14,21,25-26,36H,2,6-7,10,15-20H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/t25-,26-/m1/s1
InChIKeyAVPJTYKITQVPCA-CLJLJLNGSA-N
MW522.69 g/mol
LogP2.80
Rot. Bonds13

About (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide

(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide (PubChem CID 176814317) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide
PubChem CID176814317
Molecular FormulaC29H42N6O3
Molecular Weight522.69 g/mol
Exact Mass522.33
IUPAC Name(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide
SMILESCCCC1CCN([C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc2ccc(O)cc2)c2ccccc2)CC1
InChIInChI=1S/C29H42N6O3/c1-2-7-21-15-18-35(19-16-21)26(23-8-4-3-5-9-23)28(38)34-25(10-6-17-32-29(30)31)27(37)33-20-22-11-13-24(36)14-12-22/h3-5,8-9,11-14,21,25-26,36H,2,6-7,10,15-20H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/t25-,26-/m1/s1
InChIKeyAVPJTYKITQVPCA-CLJLJLNGSA-N
XLogP2.80
TPSA146.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.69
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

Analyze (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[(2,2,2-triphenylacetyl)amino]pentanamide
CID 70279694
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-(4-phenylbutanoylamino)pentanamide
CID 70277936
(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
CID 44563342
(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 25181111
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 122705981
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 15338882
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 69129765
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[4-(3-aminopropoxy)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 176814270
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide
CID 67615104
N-[2-[[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 162659744
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[(2S)-2-[3-(3-aminopropylamino)phenyl]-2-(1,3-dihydroisoindol-2-yl)acetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 176814439

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide (CID 176814317) is (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide is CCCC1CCN([C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NCc2ccc(O)cc2)c2ccccc2)CC1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide?
The InChIKey is AVPJTYKITQVPCA-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-2-7-21-15-18-35(19-16-21)26(23-8-4-3-5-9-23)28(38)34-25(10-6-17-32-29(30)31)27(37)33-20-22-11-13-24(36)14-12-22/h3-5,8-9,11-14,21,25-26,36H,2,6-7,10,15-20H2,1H3,(H,33,37)(H,34,38)(H4,30,31,32)/t25-,26-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide?
(2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide has a molecular weight of 522.69 g/mol, XLogP of 2.80, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-N-[(4-hydroxyphenyl)methyl]-2-[[(2R)-2-phenyl-2-(4-propylpiperidin-1-yl)acetyl]amino]pentanamide is sourced from PubChem (CID 176814317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).