methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate

C26H38BrN3O7 — CID 156836941

IUPACmethyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C26H38BrN3O7/c1-25(2,3)21(29-24(35)37-26(4,5)6)23(34)30-14-17(31)12-19(30)22(33)28-18(13-20(32)36-7)15-8-10-16(27)11-9-15/h8-11,17-19,21,31H,12-14H2,1-7H3,(H,28,33)(H,29,35)/t17-,18+,19+,21+/m1/s1
InChIKeyBTPZHJAXMPWYIM-JKBKZWBZSA-N
MW584.51 g/mol
LogP3.07
Rot. Bonds7

About methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate

methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 156836941) has the molecular formula C26H38BrN3O7 and a molecular weight of 584.51 g/mol. Its IUPAC name is methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
PubChem CID156836941
Molecular FormulaC26H38BrN3O7
Molecular Weight584.51 g/mol
Exact Mass583.19
IUPAC Namemethyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C26H38BrN3O7/c1-25(2,3)21(29-24(35)37-26(4,5)6)23(34)30-14-17(31)12-19(30)22(33)28-18(13-20(32)36-7)15-8-10-16(27)11-9-15/h8-11,17-19,21,31H,12-14H2,1-7H3,(H,28,33)(H,29,35)/t17-,18+,19+,21+/m1/s1
InChIKeyBTPZHJAXMPWYIM-JKBKZWBZSA-N
XLogP3.07
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate (CID 156836941) is methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate is COC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is BTPZHJAXMPWYIM-JKBKZWBZSA-N. The full InChI is InChI=1S/C26H38BrN3O7/c1-25(2,3)21(29-24(35)37-26(4,5)6)23(34)30-14-17(31)12-19(30)22(33)28-18(13-20(32)36-7)15-8-10-16(27)11-9-15/h8-11,17-19,21,31H,12-14H2,1-7H3,(H,28,33)(H,29,35)/t17-,18+,19+,21+/m1/s1.
What are the key properties of methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 584.51 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-bromophenyl)-3-[[(2S,4R)-1-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 156836941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).