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

C27H31N3O7 — CID 124772821

IUPACbenzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESO=C(NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H31N3O7/c31-21-14-23(30(16-21)24(32)15-28-27(35)37-18-20-10-5-2-6-11-20)25(33)29-13-7-12-22(29)26(34)36-17-19-8-3-1-4-9-19/h1-6,8-11,21-23,31H,7,12-18H2,(H,28,35)/t21-,22+,23+/m1/s1
InChIKeyIDXJAXIOCRYILM-VJBWXMMDSA-N
MW509.56 g/mol
LogP1.61
Rot. Bonds8

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

benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 124772821) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID124772821
Molecular FormulaC27H31N3O7
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Namebenzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESO=C(NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C27H31N3O7/c31-21-14-23(30(16-21)24(32)15-28-27(35)37-18-20-10-5-2-6-11-20)25(33)29-13-7-12-22(29)26(34)36-17-19-8-3-1-4-9-19/h1-6,8-11,21-23,31H,7,12-18H2,(H,28,35)/t21-,22+,23+/m1/s1
InChIKeyIDXJAXIOCRYILM-VJBWXMMDSA-N
XLogP1.61
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

prop-2-enyl (2R)-1-[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 89096760
2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 24803212
benzyl N-[2-[2-(2,2-dimethylpropanoyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 138750839
benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
CID 70078151
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
dibenzyl (2S)-2-[[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]pentanedioate
CID 58088391
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
(2S)-2-[[(2R)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 129395985
(2S)-3-phenyl-2-[[(2S)-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 71374608
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 124772821) is benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is O=C(NCC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is IDXJAXIOCRYILM-VJBWXMMDSA-N. The full InChI is InChI=1S/C27H31N3O7/c31-21-14-23(30(16-21)24(32)15-28-27(35)37-18-20-10-5-2-6-11-20)25(33)29-13-7-12-22(29)26(34)36-17-19-8-3-1-4-9-19/h1-6,8-11,21-23,31H,7,12-18H2,(H,28,35)/t21-,22+,23+/m1/s1.
What are the key properties of benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S,4R)-4-hydroxy-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 124772821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).