dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate

C34H37N3O9 — CID 58088391

IUPACdibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
SMILESO=C(CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H37N3O9/c38-27-18-29(37(20-27)30(39)19-35-34(43)46-23-26-14-8-3-9-15-26)32(41)36-28(33(42)45-22-25-12-6-2-7-13-25)16-17-31(40)44-21-24-10-4-1-5-11-24/h1-15,27-29,38H,16-23H2,(H,35,43)(H,36,41)/t27-,28+,29+/m1/s1
InChIKeyVLGMJIMFFPBGMV-ULNSLHSMSA-N
MW631.68 g/mol
LogP2.63
Rot. Bonds14

About dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate

dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate (PubChem CID 58088391) has the molecular formula C34H37N3O9 and a molecular weight of 631.68 g/mol. Its IUPAC name is dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
PubChem CID58088391
Molecular FormulaC34H37N3O9
Molecular Weight631.68 g/mol
Exact Mass631.25
IUPAC Namedibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
SMILESO=C(CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C34H37N3O9/c38-27-18-29(37(20-27)30(39)19-35-34(43)46-23-26-14-8-3-9-15-26)32(41)36-28(33(42)45-22-25-12-6-2-7-13-25)16-17-31(40)44-21-24-10-4-1-5-11-24/h1-15,27-29,38H,16-23H2,(H,35,43)(H,36,41)/t27-,28+,29+/m1/s1
InChIKeyVLGMJIMFFPBGMV-ULNSLHSMSA-N
XLogP2.63
TPSA160.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanedioate
CID 3104557
benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 124772821
dibenzyl (2S)-2-[[(2S)-5,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 90736935
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
(2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 67271697
dibenzyl (2S)-2-(phenoxycarbonylamino)pentanedioate
CID 14420383
dibenzyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 67580591
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl N-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 59347253
1-[2-[[4-methyl-2-[[1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 3269786
benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate
CID 122273339

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate?
The IUPAC name of dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate (CID 58088391) is dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate is O=C(CC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate?
The InChIKey is VLGMJIMFFPBGMV-ULNSLHSMSA-N. The full InChI is InChI=1S/C34H37N3O9/c38-27-18-29(37(20-27)30(39)19-35-34(43)46-23-26-14-8-3-9-15-26)32(41)36-28(33(42)45-22-25-12-6-2-7-13-25)16-17-31(40)44-21-24-10-4-1-5-11-24/h1-15,27-29,38H,16-23H2,(H,35,43)(H,36,41)/t27-,28+,29+/m1/s1.
What are the key properties of dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate?
dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate has a molecular weight of 631.68 g/mol, XLogP of 2.63, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 58088391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).