(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide

C20H32N6O4 — CID 171640043

IUPAC(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](C)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C20H32N6O4/c1-3-17(28)22-11-12-24-20(30)26-19(21)23-10-4-5-14(2)18(29)25-13-15-6-8-16(27)9-7-15/h6-9,14,27H,3-5,10-13H2,1-2H3,(H,22,28)(H,25,29)(H4,21,23,24,26,30)/t14-/m1/s1
InChIKeyQRQDDOKNHWJSFH-CQSZACIVSA-N
MW420.51 g/mol
LogP0.56
Rot. Bonds11

About (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide

(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide (PubChem CID 171640043) has the molecular formula C20H32N6O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide.

Molecular Properties

Compound Name(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide
PubChem CID171640043
Molecular FormulaC20H32N6O4
Molecular Weight420.51 g/mol
Exact Mass420.25
IUPAC Name(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide
SMILESCCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](C)C(=O)NCc1ccc(O)cc1
InChIInChI=1S/C20H32N6O4/c1-3-17(28)22-11-12-24-20(30)26-19(21)23-10-4-5-14(2)18(29)25-13-15-6-8-16(27)9-7-15/h6-9,14,27H,3-5,10-13H2,1-2H3,(H,22,28)(H,25,29)(H4,21,23,24,26,30)/t14-/m1/s1
InChIKeyQRQDDOKNHWJSFH-CQSZACIVSA-N
XLogP0.56
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 50.56
H-Bond Donors ≤ 56
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-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide 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-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639571
(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
tert-butyl N-[(2R)-5-amino-1-[2-[4-[2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]ethylamino]-1-oxopentan-2-yl]carbamate
CID 171639549
(2R)-5-[[amino-(propanoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 25181111
(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
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]propylamino]phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 171639998
(2R)-2-amino-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(2,6-difluoro-4-hydroxyphenyl)methyl]pentanamide
CID 171639509
2-[4-[2-[2-[3-[4-[1-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]anilino]propylcarbamoylamino]oxyethylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175615101
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
N-(2-aminoethyl)-N'-[2-[[4-[2-[[N'-[(4S)-5-[[4-[(carbamoylamino)methyl]phenyl]methylamino]-4-[(2,2-diphenylacetyl)amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethylamino]-4-oxobutanoyl]amino]ethyl]butanediamide
CID 73346549
2-[4-[2-[4-[[4-[3-[4-[(1R)-2-[[(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-1-[(4-hydroxyphenyl)methylamino]-1-oxopentan-2-yl]amino]-2-oxo-1-phenylethyl]anilino]propylcarbamoyl]benzoyl]amino]butylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 175615345

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide?
The IUPAC name of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide (CID 171640043) is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide.
What is the SMILES notation for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide?
The canonical SMILES for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](C)C(=O)NCc1ccc(O)cc1.
What is the InChIKey of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide?
The InChIKey is QRQDDOKNHWJSFH-CQSZACIVSA-N. The full InChI is InChI=1S/C20H32N6O4/c1-3-17(28)22-11-12-24-20(30)26-19(21)23-10-4-5-14(2)18(29)25-13-15-6-8-16(27)9-7-15/h6-9,14,27H,3-5,10-13H2,1-2H3,(H,22,28)(H,25,29)(H4,21,23,24,26,30)/t14-/m1/s1.
What are the key properties of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide?
(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide has a molecular weight of 420.51 g/mol, XLogP of 0.56, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-N-[(4-hydroxyphenyl)methyl]-2-methylpentanamide is sourced from PubChem (CID 171640043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).