(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate

C43H53Br2N3O7S2 — CID 159895325

IUPAC(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)O)s1.C[C@@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33BrN2O4S.C18H20BrNO3S/c1-15(23(31)32-25(5,6)7)27-21(29)18(14-16-8-10-17(26)11-9-16)28-22(30)19-12-13-20(33-19)24(2,3)4;1-18(2,3)15-9-8-14(24-15)16(21)20-13(17(22)23)10-11-4-6-12(19)7-5-11/h8-13,15,18H,14H2,1-7H3,(H,27,29)(H,28,30);4-9,13H,10H2,1-3H3,(H,20,21)(H,22,23)/t15-,18+;13-/m10/s1
InChIKeyNVGPJBMOBLLYBW-RXKVCWLCSA-N
MW947.85 g/mol
LogP9.23
Rot. Bonds12

About (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate

(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate (PubChem CID 159895325) has the molecular formula C43H53Br2N3O7S2 and a molecular weight of 947.85 g/mol. Its IUPAC name is (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate
PubChem CID159895325
Molecular FormulaC43H53Br2N3O7S2
Molecular Weight947.85 g/mol
Exact Mass945.17
IUPAC Name(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate
SMILESCC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)O)s1.C[C@@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)OC(C)(C)C
InChIInChI=1S/C25H33BrN2O4S.C18H20BrNO3S/c1-15(23(31)32-25(5,6)7)27-21(29)18(14-16-8-10-17(26)11-9-16)28-22(30)19-12-13-20(33-19)24(2,3)4;1-18(2,3)15-9-8-14(24-15)16(21)20-13(17(22)23)10-11-4-6-12(19)7-5-11/h8-13,15,18H,14H2,1-7H3,(H,27,29)(H,28,30);4-9,13H,10H2,1-3H3,(H,20,21)(H,22,23)/t15-,18+;13-/m10/s1
InChIKeyNVGPJBMOBLLYBW-RXKVCWLCSA-N
XLogP9.23
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.85
LogP ≤ 59.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate
CID 121406829
(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)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl 1-[(2S)-3-[4-(5-bromopyrimidin-2-yl)phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]azetidine-3-carboxylate
CID 158521466
(2R)-2-[[(2S)-3-[4-[5-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoic acid
CID 121406877
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[3-fluoro-4-(4-methylphenyl)phenyl]pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 121406676
3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid
CID 122447081
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
tert-butyl 2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-(5-hydroxypyrimidin-2-yl)phenyl]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoate
CID 122469049
5-amino-2-[[3-[4-[5-(4-tert-butylphenyl)pyrimidin-2-yl]phenyl]-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 123694270
(2R)-2-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4,4-dimethylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]propanoyl]amino]propanoic acid
CID 118894859
tert-butyl 3-(4-hydroxyphenyl)-2-[(5-propan-2-ylthiophene-2-carbonyl)amino]propanoate
CID 123427094
2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
CID 123512480

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate?
The IUPAC name of (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate (CID 159895325) is (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)O)s1.C[C@@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(C(C)(C)C)s1)C(=O)OC(C)(C)C.
What is the InChIKey of (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate?
The InChIKey is NVGPJBMOBLLYBW-RXKVCWLCSA-N. The full InChI is InChI=1S/C25H33BrN2O4S.C18H20BrNO3S/c1-15(23(31)32-25(5,6)7)27-21(29)18(14-16-8-10-17(26)11-9-16)28-22(30)19-12-13-20(33-19)24(2,3)4;1-18(2,3)15-9-8-14(24-15)16(21)20-13(17(22)23)10-11-4-6-12(19)7-5-11/h8-13,15,18H,14H2,1-7H3,(H,27,29)(H,28,30);4-9,13H,10H2,1-3H3,(H,20,21)(H,22,23)/t15-,18+;13-/m10/s1.
What are the key properties of (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate?
(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate has a molecular weight of 947.85 g/mol, XLogP of 9.23, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoic acid;tert-butyl (2R)-2-[[(2S)-3-(4-bromophenyl)-2-[(5-tert-butylthiophene-2-carbonyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 159895325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).