(2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide

C20H33N5O3 — CID 118612323

IUPAC(2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide
SMILESCNCCC[C@H](N)C(=O)Nc1ccc(C(OC)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H33N5O3/c1-22-10-4-5-17(21)19(26)23-16-8-6-15(7-9-16)18(28-3)20(27)25-13-11-24(2)12-14-25/h6-9,17-18,22H,4-5,10-14,21H2,1-3H3,(H,23,26)/t17-,18?/m0/s1
InChIKeyUOQGNMSJULUJAU-ZENAZSQFSA-N
MW391.52 g/mol
LogP0.41
Rot. Bonds9

About (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide

(2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide (PubChem CID 118612323) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide
PubChem CID118612323
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name(2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide
SMILESCNCCC[C@H](N)C(=O)Nc1ccc(C(OC)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H33N5O3/c1-22-10-4-5-17(21)19(26)23-16-8-6-15(7-9-16)18(28-3)20(27)25-13-11-24(2)12-14-25/h6-9,17-18,22H,4-5,10-14,21H2,1-3H3,(H,23,26)/t17-,18?/m0/s1
InChIKeyUOQGNMSJULUJAU-ZENAZSQFSA-N
XLogP0.41
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)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

[4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid
CID 144981796
[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate
CID 170712433
[1-[4-(2,5-diaminopentanoylamino)phenyl]-2-(1-methylazocan-4-yl)-2-oxoethyl] N-methyl-N-(2-methyl-1-sulfanylpropyl)carbamate
CID 123277865
methyl N-[4-[[(2S)-2-aminohexanoyl]amino]phenyl]carbamate
CID 103831481
ethyl 1-[[(2S)-5-(carbamoylamino)-1-[4-[1-hydroxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]anilino]-1-oxopentan-2-yl]carbamoyl]cyclobutane-1-carboxylate
CID 170292924
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
methyl N-[4-[(2-amino-5-methoxypentanoyl)amino]phenyl]carbamate
CID 81071019
N-ethyl-4-[(2S)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234927
N-ethyl-4-[(2R)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234926
4-[(2-amino-4-methoxybutanoyl)amino]-N-methylbenzamide
CID 55080716
(2R)-2-amino-N-[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]propanamide
CID 119860866
2-amino-3-methyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pentanamide
CID 119861312

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide?
The IUPAC name of (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide (CID 118612323) is (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide is CNCCC[C@H](N)C(=O)Nc1ccc(C(OC)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide?
The InChIKey is UOQGNMSJULUJAU-ZENAZSQFSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-22-10-4-5-17(21)19(26)23-16-8-6-15(7-9-16)18(28-3)20(27)25-13-11-24(2)12-14-25/h6-9,17-18,22H,4-5,10-14,21H2,1-3H3,(H,23,26)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide?
(2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide has a molecular weight of 391.52 g/mol, XLogP of 0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide is sourced from PubChem (CID 118612323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).