(2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide

C28H33N5O3 — CID 54226546

IUPAC(2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide
SMILES[H]/N=C(\N)N(CCC[C@H](C(N)=O)N(C)Cc1ccc(O)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N5O3/c1-32(19-20-14-16-23(34)17-15-20)24(26(29)35)13-8-18-33(28(30)31)27(36)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,24-25,34H,8,13,18-19H2,1H3,(H2,29,35)(H3,30,31)/t24-/m1/s1
InChIKeyQGGHPPGBNKMOFH-XMMPIXPASA-N
MW487.60 g/mol
LogP3.01
Rot. Bonds11

About (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide

(2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide (PubChem CID 54226546) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide.

Molecular Properties

Compound Name(2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide
PubChem CID54226546
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name(2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide
SMILES[H]/N=C(\N)N(CCC[C@H](C(N)=O)N(C)Cc1ccc(O)cc1)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33N5O3/c1-32(19-20-14-16-23(34)17-15-20)24(26(29)35)13-8-18-33(28(30)31)27(36)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,24-25,34H,8,13,18-19H2,1H3,(H2,29,35)(H3,30,31)/t24-/m1/s1
InChIKeyQGGHPPGBNKMOFH-XMMPIXPASA-N
XLogP3.01
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-5-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 54167269
(2R)-6-amino-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]hexanamide
CID 57028880
(2R)-5-(carbamoylamino)-2-[(2,2-diphenylacetyl)-[(4-hydroxyphenyl)methyl]amino]pentanamide
CID 57050076
2-amino-N-(2,2-diphenylacetyl)-N-[(4-hydroxyphenyl)methyl]propanamide
CID 18357220
(2R)-2-[benzyl(methyl)amino]-3-hydroxypropanamide
CID 14621674
(2R)-5-(aminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(4-methoxyphenyl)methyl]amino]pentanamide;hydrochloride
CID 70280051
(2R)-5-[carbamimidoyl(ethyl)amino]-2-[(2,2-diphenylacetyl)-[(1R)-1-(4-methoxyphenyl)ethyl]amino]pentanoic acid
CID 149431911
(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2,2-diphenylacetyl)-[2-(4-hydroxyphenyl)ethyl]amino]pentanamide
CID 57124452
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
N-[(1R)-2-[benzyl(methyl)amino]-1-[3-[carbamimidoyl(methyl)amino]phenyl]-2-oxoethyl]-2,2-diphenylacetamide
CID 67571562
(2S)-2-[benzyl(methyl)amino]hexanoic acid
CID 165358312
(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[(3-hydroxyphenyl)methyl]amino]pentanamide
CID 54233439

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide?
The IUPAC name of (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide (CID 54226546) is (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide.
What is the SMILES notation for (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide?
The canonical SMILES for (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide is [H]/N=C(\N)N(CCC[C@H](C(N)=O)N(C)Cc1ccc(O)cc1)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide?
The InChIKey is QGGHPPGBNKMOFH-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33N5O3/c1-32(19-20-14-16-23(34)17-15-20)24(26(29)35)13-8-18-33(28(30)31)27(36)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-7,9-12,14-17,24-25,34H,8,13,18-19H2,1H3,(H2,29,35)(H3,30,31)/t24-/m1/s1.
What are the key properties of (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide?
(2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide has a molecular weight of 487.60 g/mol, XLogP of 3.01, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[carbamimidoyl-(2,2-diphenylacetyl)amino]-2-[(4-hydroxyphenyl)methyl-methylamino]pentanamide is sourced from PubChem (CID 54226546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).