(2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C34H37N3O9 — CID 67271697

IUPAC(2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@](Cc1ccccc1)(C(=O)O)N(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C34H37N3O9/c38-27-18-28(36(22-27)29(39)20-35-33(45)46-23-26-14-8-3-9-15-26)31(42)37(21-25-12-6-2-7-13-25)34(32(43)44,17-16-30(40)41)19-24-10-4-1-5-11-24/h1-15,27-28,38H,16-23H2,(H,35,45)(H,40,41)(H,43,44)/t27-,28+,34-/m1/s1
InChIKeyBRUIYZXKZPRKKF-NKGGCWJSSA-N
MW631.68 g/mol
LogP2.83
Rot. Bonds14

About (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 67271697) has the molecular formula C34H37N3O9 and a molecular weight of 631.68 g/mol. Its IUPAC name is (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
PubChem CID67271697
Molecular FormulaC34H37N3O9
Molecular Weight631.68 g/mol
Exact Mass631.25
IUPAC Name(2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
SMILESO=C(O)CC[C@@](Cc1ccccc1)(C(=O)O)N(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C34H37N3O9/c38-27-18-28(36(22-27)29(39)20-35-33(45)46-23-26-14-8-3-9-15-26)31(42)37(21-25-12-6-2-7-13-25)34(32(43)44,17-16-30(40)41)19-24-10-4-1-5-11-24/h1-15,27-28,38H,16-23H2,(H,35,45)(H,40,41)(H,43,44)/t27-,28+,34-/m1/s1
InChIKeyBRUIYZXKZPRKKF-NKGGCWJSSA-N
XLogP2.83
TPSA173.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.68
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 58088391
benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 124772821
benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate
CID 122273339
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
benzyl N-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 59347253
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 58473947
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl (2S,4R)-4-hydroxy-2-[methyl-[(E)-2-methyl-3-phenylprop-2-enyl]carbamoyl]pyrrolidine-1-carboxylate
CID 154840415

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The IUPAC name of (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 67271697) is (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The canonical SMILES for (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is O=C(O)CC[C@@](Cc1ccccc1)(C(=O)O)N(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
The InChIKey is BRUIYZXKZPRKKF-NKGGCWJSSA-N. The full InChI is InChI=1S/C34H37N3O9/c38-27-18-28(36(22-27)29(39)20-35-33(45)46-23-26-14-8-3-9-15-26)31(42)37(21-25-12-6-2-7-13-25)34(32(43)44,17-16-30(40)41)19-24-10-4-1-5-11-24/h1-15,27-28,38H,16-23H2,(H,35,45)(H,40,41)(H,43,44)/t27-,28+,34-/m1/s1.
What are the key properties of (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?
(2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 631.68 g/mol, XLogP of 2.83, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-2-[benzyl-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 67271697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).