methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate

C37H54N4O8 — CID 44523274

IUPACmethyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate
SMILESCOC(=O)C(c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H54N4O8/c1-22(2)20-28(40-34(45)48-36(5,6)7)31(42)38-26-16-12-24(13-17-26)30(33(44)47-11)25-14-18-27(19-15-25)39-32(43)29(21-23(3)4)41-35(46)49-37(8,9)10/h12-19,22-23,28-30H,20-21H2,1-11H3,(H,38,42)(H,39,43)(H,40,45)(H,41,46)/t28-,29-/m0/s1
InChIKeyXXJSUVPXRJEHCF-VMPREFPWSA-N
MW682.86 g/mol
LogP6.75
Rot. Bonds13

About methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate

methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate (PubChem CID 44523274) has the molecular formula C37H54N4O8 and a molecular weight of 682.86 g/mol. Its IUPAC name is methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate
PubChem CID44523274
Molecular FormulaC37H54N4O8
Molecular Weight682.86 g/mol
Exact Mass682.39
IUPAC Namemethyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate
SMILESCOC(=O)C(c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H54N4O8/c1-22(2)20-28(40-34(45)48-36(5,6)7)31(42)38-26-16-12-24(13-17-26)30(33(44)47-11)25-14-18-27(19-15-25)39-32(43)29(21-23(3)4)41-35(46)49-37(8,9)10/h12-19,22-23,28-30H,20-21H2,1-11H3,(H,38,42)(H,39,43)(H,40,45)(H,41,46)/t28-,29-/m0/s1
InChIKeyXXJSUVPXRJEHCF-VMPREFPWSA-N
XLogP6.75
TPSA161.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.86
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate?
The IUPAC name of methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate (CID 44523274) is methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate.
What is the SMILES notation for methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate?
The canonical SMILES for methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate is COC(=O)C(c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate?
The InChIKey is XXJSUVPXRJEHCF-VMPREFPWSA-N. The full InChI is InChI=1S/C37H54N4O8/c1-22(2)20-28(40-34(45)48-36(5,6)7)31(42)38-26-16-12-24(13-17-26)30(33(44)47-11)25-14-18-27(19-15-25)39-32(43)29(21-23(3)4)41-35(46)49-37(8,9)10/h12-19,22-23,28-30H,20-21H2,1-11H3,(H,38,42)(H,39,43)(H,40,45)(H,41,46)/t28-,29-/m0/s1.
What are the key properties of methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate?
methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate has a molecular weight of 682.86 g/mol, XLogP of 6.75, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-bis[4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]acetate is sourced from PubChem (CID 44523274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).