dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate

About dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate

dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate (PubChem CID 90736935) has the molecular formula C33H43N3O8 and a molecular weight of 609.72 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Name	dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
PubChem CID	90736935
Molecular Formula	C33H43N3O8
Molecular Weight	609.72 g/mol
Exact Mass	609.31
IUPAC Name	dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
SMILES	CC(C)(C)OC(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCC1(C)C
InChI	InChI=1S/C33H43N3O8/c1-32(2,3)44-31(41)34-20-27(37)36-26(18-19-33(36,4)5)29(39)35-25(30(40)43-22-24-14-10-7-11-15-24)16-17-28(38)42-21-23-12-8-6-9-13-23/h6-15,25-26H,16-22H2,1-5H3,(H,34,41)(H,35,39)/t25-,26-/m0/s1
InChIKey	AGIPVZVUZYQSHK-UIOOFZCWSA-N
XLogP	4.03
TPSA	140.34 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate?

The IUPAC name of dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate (CID 90736935) is dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate?

The canonical SMILES for dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate is CC(C)(C)OC(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](CCC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)CCC1(C)C.

What is the InChIKey of dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate?

The InChIKey is AGIPVZVUZYQSHK-UIOOFZCWSA-N. The full InChI is InChI=1S/C33H43N3O8/c1-32(2,3)44-31(41)34-20-27(37)36-26(18-19-33(36,4)5)29(39)35-25(30(40)43-22-24-14-10-7-11-15-24)16-17-28(38)42-21-23-12-8-6-9-13-23/h6-15,25-26H,16-22H2,1-5H3,(H,34,41)(H,35,39)/t25-,26-/m0/s1.

What are the key properties of dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate?

dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate has a molecular weight of 609.72 g/mol, XLogP of 4.03, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 90736935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).