(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide

C24H26N4O5 — CID 10253222

IUPAC(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESC#Cc1ccc(NC(=O)N[C@H](COC)C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)cc1
InChIInChI=1S/C24H26N4O5/c1-4-17-5-7-18(8-6-17)26-24(31)27-20(14-32-3)23(30)25-19-9-10-21(16(2)13-19)28-11-12-33-15-22(28)29/h1,5-10,13,20H,11-12,14-15H2,2-3H3,(H,25,30)(H2,26,27,31)/t20-/m1/s1
InChIKeyFNZMLHOPIPGMMA-HXUWFJFHSA-N
MW450.50 g/mol
LogP2.11
Rot. Bonds7

About (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide

(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide (PubChem CID 10253222) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
PubChem CID10253222
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide
SMILESC#Cc1ccc(NC(=O)N[C@H](COC)C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)cc1
InChIInChI=1S/C24H26N4O5/c1-4-17-5-7-18(8-6-17)26-24(31)27-20(14-32-3)23(30)25-19-9-10-21(16(2)13-19)28-11-12-33-15-22(28)29/h1,5-10,13,20H,11-12,14-15H2,2-3H3,(H,25,30)(H2,26,27,31)/t20-/m1/s1
InChIKeyFNZMLHOPIPGMMA-HXUWFJFHSA-N
XLogP2.11
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-ethynylthiophen-2-yl) N-[3-methoxy-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91484760
2-[(4-chlorophenyl)carbamoylamino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-methylsulfonylpentanamide
CID 77168320
N-[3-dimethoxyphosphoryl-1-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-1-oxopropan-2-yl]-5-ethynylthiophene-2-carboxamide
CID 11511934
N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pent-4-ynamide
CID 87236086
(2R,4R)-1-N-(4-ethynylphenyl)-4-hydroxy-2-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 11248225
2-amino-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-4-(2H-tetrazol-5-yl)butanamide
CID 69353849
tert-butyl N-[2-[(5-chlorothiophene-2-carbonyl)amino]-3-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]carbamate
CID 68884023
(5-bromothiophen-2-yl) N-[(2R)-1-[2-fluoro-5-methyl-4-(3-oxomorpholin-4-yl)anilino]-3-methoxy-1-oxopropan-2-yl]carbamate
CID 90991988
[3-methylsulfonyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl] N-(4-ethynylphenyl)carbamate
CID 76842188
(3Z)-1-(4-chlorophenyl)-3-[1-hydroxy-3-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoylamino]-4-pyridinylidene]urea
CID 11504438
[1-[[3-chloro-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]-2-[(4-ethynylphenyl)carbamoyl]pyrazolidin-4-yl] acetate
CID 11318458
tert-butyl N-[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[3-methyl-4-(3-oxomorpholin-4-yl)anilino]-4-oxobutyl]carbamate
CID 68883502

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The IUPAC name of (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide (CID 10253222) is (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide is C#Cc1ccc(NC(=O)N[C@H](COC)C(=O)Nc2ccc(N3CCOCC3=O)c(C)c2)cc1.
What is the InChIKey of (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
The InChIKey is FNZMLHOPIPGMMA-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-4-17-5-7-18(8-6-17)26-24(31)27-20(14-32-3)23(30)25-19-9-10-21(16(2)13-19)28-11-12-33-15-22(28)29/h1,5-10,13,20H,11-12,14-15H2,2-3H3,(H,25,30)(H2,26,27,31)/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide?
(2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide has a molecular weight of 450.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-ethynylphenyl)carbamoylamino]-3-methoxy-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]propanamide is sourced from PubChem (CID 10253222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).