[1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate

C22H23ClN4O4 — CID 175129400

IUPAC[1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
SMILESCC(NC(=O)C(CCc1ccccc1)OC(N)=O)C(=O)NCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C22H23ClN4O4/c1-14(20(28)26-13-17-9-16(12-24)10-18(23)11-17)27-21(29)19(31-22(25)30)8-7-15-5-3-2-4-6-15/h2-6,9-11,14,19H,7-8,13H2,1H3,(H2,25,30)(H,26,28)(H,27,29)
InChIKeyMZBAXHWPPGLSSX-UHFFFAOYSA-N
MW442.90 g/mol
LogP2.43
Rot. Bonds9

About [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate

[1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate (PubChem CID 175129400) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
PubChem CID175129400
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name[1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
SMILESCC(NC(=O)C(CCc1ccccc1)OC(N)=O)C(=O)NCc1cc(Cl)cc(C#N)c1
InChIInChI=1S/C22H23ClN4O4/c1-14(20(28)26-13-17-9-16(12-24)10-18(23)11-17)27-21(29)19(31-22(25)30)8-7-15-5-3-2-4-6-15/h2-6,9-11,14,19H,7-8,13H2,1H3,(H2,25,30)(H,26,28)(H,27,29)
InChIKeyMZBAXHWPPGLSSX-UHFFFAOYSA-N
XLogP2.43
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175136317
[1-[[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175130377
N-benzyl-2-[2-(2,4-dichlorophenoxy)propanoylamino]propanamide
CID 60571534
(2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide
CID 165160079
2-[(2-aminoacetyl)amino]-N-benzylpropanamide
CID 119304547
benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 175136274
(2R)-2-(carbamoylamino)-N-(3-phenylpropyl)propanamide
CID 94187133
(2S)-2-acetamido-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]propanamide
CID 167024593
2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3-methylpentanamide;hydrochloride
CID 119750986
(2R)-2-amino-N-[(2S)-1-[[5-chloro-2-[2-(ethylamino)-2-oxoethoxy]phenyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 156653864
N-[(3-cyanophenyl)methyl]-2-sulfanylpropanamide
CID 107028199
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843

Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate?
The IUPAC name of [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate (CID 175129400) is [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate.
What is the SMILES notation for [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate?
The canonical SMILES for [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate is CC(NC(=O)C(CCc1ccccc1)OC(N)=O)C(=O)NCc1cc(Cl)cc(C#N)c1.
What is the InChIKey of [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate?
The InChIKey is MZBAXHWPPGLSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-14(20(28)26-13-17-9-16(12-24)10-18(23)11-17)27-21(29)19(31-22(25)30)8-7-15-5-3-2-4-6-15/h2-6,9-11,14,19H,7-8,13H2,1H3,(H2,25,30)(H,26,28)(H,27,29).
What are the key properties of [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate?
[1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate has a molecular weight of 442.90 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate is sourced from PubChem (CID 175129400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).