(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide

C30H37N5O3 — CID 44563342

IUPAC(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
SMILESCCC/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C30H37N5O3/c1-2-19-32-30(31)33-20-9-14-26(28(37)34-21-22-15-17-25(36)18-16-22)35-29(38)27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,15-18,26-27,36H,2,9,14,19-21H2,1H3,(H,34,37)(H,35,38)(H3,31,32,33)/t26-/m1/s1
InChIKeyRETGFGKSPUBPBB-AREMUKBSSA-N
MW515.66 g/mol
LogP3.42
Rot. Bonds13

About (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide

(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide (PubChem CID 44563342) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide.

Molecular Properties

Compound Name(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
PubChem CID44563342
Molecular FormulaC30H37N5O3
Molecular Weight515.66 g/mol
Exact Mass515.29
IUPAC Name(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide
SMILESCCC/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C30H37N5O3/c1-2-19-32-30(31)33-20-9-14-26(28(37)34-21-22-15-17-25(36)18-16-22)35-29(38)27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,15-18,26-27,36H,2,9,14,19-21H2,1H3,(H,34,37)(H,35,38)(H3,31,32,33)/t26-/m1/s1
InChIKeyRETGFGKSPUBPBB-AREMUKBSSA-N
XLogP3.42
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.66
LogP ≤ 53.42
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

(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-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 25181111
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
methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 54293234
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639571
benzyl N-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methoxyphenyl)methylamino]-5-oxopentyl]carbamate
CID 70278550
N-[[4-(acetamidomethyl)phenyl]methyl]-5-[[amino-(2-ethoxyethylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 54273169
(2R)-2-[[2-[3-(4-aminobutoxy)phenyl]-2-phenylacetyl]amino]-5-[[amino-(ethylcarbamoylamino)methylidene]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639922
(2S)-2-[(2,2-diphenylacetyl)amino]-N-[(3-hydroxyphenyl)methyl]-5-[(N'-nitrocarbamimidoyl)amino]pentanamide
CID 139693006
(2R)-2-[(2,2-diphenylacetyl)amino]-5-[(N'-nitrocarbamimidoyl)amino]-N-[[4-(sulfamoylmethyl)phenyl]methyl]pentanamide
CID 139821734
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 69129765

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide?
The IUPAC name of (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide (CID 44563342) is (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide.
What is the SMILES notation for (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide?
The canonical SMILES for (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide is CCC/N=C(\N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.
What is the InChIKey of (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide?
The InChIKey is RETGFGKSPUBPBB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-2-19-32-30(31)33-20-9-14-26(28(37)34-21-22-15-17-25(36)18-16-22)35-29(38)27(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-13,15-18,26-27,36H,2,9,14,19-21H2,1H3,(H,34,37)(H,35,38)(H3,31,32,33)/t26-/m1/s1.
What are the key properties of (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide?
(2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide has a molecular weight of 515.66 g/mol, XLogP of 3.42, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]-5-[(N'-propylcarbamimidoyl)amino]pentanamide is sourced from PubChem (CID 44563342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).