[4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C30H31N5O6S — CID 69133156

IUPAC[4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C30H31N5O6S/c1-30(2,3)41-29(37)35-26(19-20-7-5-4-6-8-20)27(36)40-23-13-9-21(10-14-23)25-17-18-32-28(34-25)33-22-11-15-24(16-12-22)42(31,38)39/h4-18,26H,19H2,1-3H3,(H,35,37)(H2,31,38,39)(H,32,33,34)/t26-/m0/s1
InChIKeyZFHSVXIHBUDIBP-SANMLTNESA-N
MW589.67 g/mol
LogP4.58
Rot. Bonds9

About [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 69133156) has the molecular formula C30H31N5O6S and a molecular weight of 589.67 g/mol. Its IUPAC name is [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name[4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID69133156
Molecular FormulaC30H31N5O6S
Molecular Weight589.67 g/mol
Exact Mass589.20
IUPAC Name[4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C30H31N5O6S/c1-30(2,3)41-29(37)35-26(19-20-7-5-4-6-8-20)27(36)40-23-13-9-21(10-14-23)25-17-18-32-28(34-25)33-22-11-15-24(16-12-22)42(31,38)39/h4-18,26H,19H2,1-3H3,(H,35,37)(H2,31,38,39)(H,32,33,34)/t26-/m0/s1
InChIKeyZFHSVXIHBUDIBP-SANMLTNESA-N
XLogP4.58
TPSA162.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.67
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfanylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10992714
4-[[4-(4-propylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11660670
4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 134146398
tert-butyl N-[(2S)-1-[[(4-anilinophenyl)-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25038900
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2S)-1-[[[4-(benzylamino)phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 25035281
4-methoxy-N-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 164625490
tert-butyl N-[(2R)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 141164867
[4-(diazenylmethyl)phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 102241842
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 69133156) is [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Oc1ccc(-c2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1.
What is the InChIKey of [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is ZFHSVXIHBUDIBP-SANMLTNESA-N. The full InChI is InChI=1S/C30H31N5O6S/c1-30(2,3)41-29(37)35-26(19-20-7-5-4-6-8-20)27(36)40-23-13-9-21(10-14-23)25-17-18-32-28(34-25)33-22-11-15-24(16-12-22)42(31,38)39/h4-18,26H,19H2,1-3H3,(H,35,37)(H2,31,38,39)(H,32,33,34)/t26-/m0/s1.
What are the key properties of [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
[4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 589.67 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-sulfamoylanilino)pyrimidin-4-yl]phenyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 69133156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).