[(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate

C22H31N3O6 — CID 162685343

IUPAC[(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate
SMILESCC(=O)OC(C(=O)NCc1ccccc1)[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-14(26)30-18(20(28)24-13-15-8-6-5-7-9-15)17(12-16-10-11-23-19(16)27)25-21(29)31-22(2,3)4/h5-9,16-18H,10-13H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17-,18?/m0/s1
InChIKeyPNWHRVVXKCMBCN-UBFHEZILSA-N
MW433.51 g/mol
LogP1.65
Rot. Bonds8

About [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate

[(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate (PubChem CID 162685343) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate
PubChem CID162685343
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name[(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate
SMILESCC(=O)OC(C(=O)NCc1ccccc1)[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31N3O6/c1-14(26)30-18(20(28)24-13-15-8-6-5-7-9-15)17(12-16-10-11-23-19(16)27)25-21(29)31-22(2,3)4/h5-9,16-18H,10-13H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17-,18?/m0/s1
InChIKeyPNWHRVVXKCMBCN-UBFHEZILSA-N
XLogP1.65
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate?
The IUPAC name of [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate (CID 162685343) is [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate.
What is the SMILES notation for [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate?
The canonical SMILES for [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate is CC(=O)OC(C(=O)NCc1ccccc1)[C@H](C[C@@H]1CCNC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate?
The InChIKey is PNWHRVVXKCMBCN-UBFHEZILSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-14(26)30-18(20(28)24-13-15-8-6-5-7-9-15)17(12-16-10-11-23-19(16)27)25-21(29)31-22(2,3)4/h5-9,16-18H,10-13H2,1-4H3,(H,23,27)(H,24,28)(H,25,29)/t16-,17-,18?/m0/s1.
What are the key properties of [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate?
[(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate has a molecular weight of 433.51 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(benzylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] acetate is sourced from PubChem (CID 162685343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).