[(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate

C23H26N6O4 — CID 175136317

IUPAC[(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)OC(N)=O)C(=O)NCc1ccc2c(N)ncnc2c1
InChIInChI=1S/C23H26N6O4/c1-14(21(30)26-12-16-7-9-17-18(11-16)27-13-28-20(17)24)29-22(31)19(33-23(25)32)10-8-15-5-3-2-4-6-15/h2-7,9,11,13-14,19H,8,10,12H2,1H3,(H2,25,32)(H,26,30)(H,29,31)(H2,24,27,28)/t14-,19+/m0/s1
InChIKeyIEVNYVBWDVEMBI-IFXJQAMLSA-N
MW450.50 g/mol
LogP1.43
Rot. Bonds9

About [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate

[(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate (PubChem CID 175136317) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
PubChem CID175136317
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name[(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
SMILESC[C@H](NC(=O)[C@@H](CCc1ccccc1)OC(N)=O)C(=O)NCc1ccc2c(N)ncnc2c1
InChIInChI=1S/C23H26N6O4/c1-14(21(30)26-12-16-7-9-17-18(11-16)27-13-28-20(17)24)29-22(31)19(33-23(25)32)10-8-15-5-3-2-4-6-15/h2-7,9,11,13-14,19H,8,10,12H2,1H3,(H2,25,32)(H,26,30)(H,29,31)(H2,24,27,28)/t14-,19+/m0/s1
InChIKeyIEVNYVBWDVEMBI-IFXJQAMLSA-N
XLogP1.43
TPSA162.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-amino-N-[1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 175130652
[1-[[1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175130377
[1-[[1-[(3-chloro-5-cyanophenyl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate
CID 175129400
(2R)-2-amino-N-[(2S)-1-[(2-amino-4-pyridinyl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653750
(2R)-2-amino-N-[(2R)-1-[(2-amino-3H-benzimidazol-5-yl)methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide
CID 156851596
(2R)-2-amino-N-[(2S)-1-[[6-(aminomethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]-4-phenylbutanamide;dihydrochloride
CID 156653759
(2R)-N-[(2S)-1-[(3-chloro-4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-4-phenyl-2-(propan-2-ylamino)butanamide
CID 165160079
2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3-methylpentanamide;hydrochloride
CID 119750986
(2R)-2-amino-N-[(2S)-5-(1-aminoisoquinolin-6-yl)-3-oxopentan-2-yl]-4-phenylbutanamide
CID 167606021
(2R)-2-amino-N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-4-methylpentanamide
CID 15296843
(2S)-2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3,3-dimethylbutanamide
CID 119750973
benzyl N-[amino-[4-[[[2-[(2-carbamoyloxy-4-phenylbutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 175136274

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate?
The IUPAC name of [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate (CID 175136317) is [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate is C[C@H](NC(=O)[C@@H](CCc1ccccc1)OC(N)=O)C(=O)NCc1ccc2c(N)ncnc2c1.
What is the InChIKey of [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate?
The InChIKey is IEVNYVBWDVEMBI-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-14(21(30)26-12-16-7-9-17-18(11-16)27-13-28-20(17)24)29-22(31)19(33-23(25)32)10-8-15-5-3-2-4-6-15/h2-7,9,11,13-14,19H,8,10,12H2,1H3,(H2,25,32)(H,26,30)(H,29,31)(H2,24,27,28)/t14-,19+/m0/s1.
What are the key properties of [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate?
[(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate has a molecular weight of 450.50 g/mol, XLogP of 1.43, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(2S)-1-[(4-aminoquinazolin-7-yl)methylamino]-1-oxopropan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl] carbamate is sourced from PubChem (CID 175136317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).