tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

C70H80BBrN6O12 — CID 159149831

IUPACtert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(-c2ncc(Br)cn2)cc1)NC(=O)OCc1ccccc1.CC(C)CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)OCc4ccccc4)C(=O)O)cc3)nc2)cc1.CC(C)CCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C33H35N3O5.C25H26BrN3O4.C12H19BO3/c1-23(2)7-6-18-40-29-16-14-26(15-17-29)28-20-34-31(35-21-28)27-12-10-24(11-13-27)19-30(32(37)38)36-33(39)41-22-25-8-4-3-5-9-25;1-25(2,3)33-23(30)21(29-24(31)32-16-18-7-5-4-6-8-18)13-17-9-11-19(12-10-17)22-27-14-20(26)15-28-22;1-10(2)4-3-9-16-12-7-5-11(6-8-12)13(14)15/h3-5,8-17,20-21,23,30H,6-7,18-19,22H2,1-2H3,(H,36,39)(H,37,38);4-12,14-15,21H,13,16H2,1-3H3,(H,29,31);5-8,10,14-15H,3-4,9H2,1-2H3/t30-;21-;/m00./s1
InChIKeyKJDDWPBNZVOFMF-WDVGNBSFSA-N
MW1288.16 g/mol
LogP12.81
Rot. Bonds26

About tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid

tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 159149831) has the molecular formula C70H80BBrN6O12 and a molecular weight of 1288.16 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Nametert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID159149831
Molecular FormulaC70H80BBrN6O12
Molecular Weight1288.16 g/mol
Exact Mass1286.51
IUPAC Nametert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(-c2ncc(Br)cn2)cc1)NC(=O)OCc1ccccc1.CC(C)CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)OCc4ccccc4)C(=O)O)cc3)nc2)cc1.CC(C)CCCOc1ccc(B(O)O)cc1
InChIInChI=1S/C33H35N3O5.C25H26BrN3O4.C12H19BO3/c1-23(2)7-6-18-40-29-16-14-26(15-17-29)28-20-34-31(35-21-28)27-12-10-24(11-13-27)19-30(32(37)38)36-33(39)41-22-25-8-4-3-5-9-25;1-25(2,3)33-23(30)21(29-24(31)32-16-18-7-5-4-6-8-18)13-17-9-11-19(12-10-17)22-27-14-20(26)15-28-22;1-10(2)4-3-9-16-12-7-5-11(6-8-12)13(14)15/h3-5,8-17,20-21,23,30H,6-7,18-19,22H2,1-2H3,(H,36,39)(H,37,38);4-12,14-15,21H,13,16H2,1-3H3,(H,29,31);5-8,10,14-15H,3-4,9H2,1-2H3/t30-;21-;/m00./s1
InChIKeyKJDDWPBNZVOFMF-WDVGNBSFSA-N
XLogP12.81
TPSA250.74 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001288.16
LogP ≤ 512.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

tert-butyl 3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 155084817
3-[4-[5-(4-cyclohexylphenyl)pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 145099260
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
3-(4-boronophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino](113C)propanoic acid
CID 165413551
(2S)-3-(4-ethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10736143
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(4-tert-butylbenzoyl)amino]propanoyl]amino]propanoate
CID 158147249
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid
CID 69385572
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylphenyl)propanoic acid
CID 4623908

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 159149831) is tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(C)(C)OC(=O)[C@H](Cc1ccc(-c2ncc(Br)cn2)cc1)NC(=O)OCc1ccccc1.CC(C)CCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)OCc4ccccc4)C(=O)O)cc3)nc2)cc1.CC(C)CCCOc1ccc(B(O)O)cc1.
What is the InChIKey of tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is KJDDWPBNZVOFMF-WDVGNBSFSA-N. The full InChI is InChI=1S/C33H35N3O5.C25H26BrN3O4.C12H19BO3/c1-23(2)7-6-18-40-29-16-14-26(15-17-29)28-20-34-31(35-21-28)27-12-10-24(11-13-27)19-30(32(37)38)36-33(39)41-22-25-8-4-3-5-9-25;1-25(2,3)33-23(30)21(29-24(31)32-16-18-7-5-4-6-8-18)13-17-9-11-19(12-10-17)22-27-14-20(26)15-28-22;1-10(2)4-3-9-16-12-7-5-11(6-8-12)13(14)15/h3-5,8-17,20-21,23,30H,6-7,18-19,22H2,1-2H3,(H,36,39)(H,37,38);4-12,14-15,21H,13,16H2,1-3H3,(H,29,31);5-8,10,14-15H,3-4,9H2,1-2H3/t30-;21-;/m00./s1.
What are the key properties of tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid?
tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 1288.16 g/mol, XLogP of 12.81, 26 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate;[4-(4-methylpentoxy)phenyl]boronic acid;(2S)-3-[4-[5-[4-(4-methylpentoxy)phenyl]pyrimidin-2-yl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 159149831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).