benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate

C30H36N2O6 — CID 54052130

IUPACbenzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C30H36N2O6/c33-27(31-19-9-15-25(31)29(35)37-21-23-11-3-1-4-12-23)17-7-8-18-28(34)32-20-10-16-26(32)30(36)38-22-24-13-5-2-6-14-24/h1-6,11-14,25-26H,7-10,15-22H2/t25-,26-/m0/s1
InChIKeyLTQAMJZIYVNFNW-UIOOFZCWSA-N
MW520.63 g/mol
LogP4.02
Rot. Bonds11

About benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 54052130) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID54052130
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Namebenzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C30H36N2O6/c33-27(31-19-9-15-25(31)29(35)37-21-23-11-3-1-4-12-23)17-7-8-18-28(34)32-20-10-16-26(32)30(36)38-22-24-13-5-2-6-14-24/h1-6,11-14,25-26H,7-10,15-22H2/t25-,26-/m0/s1
InChIKeyLTQAMJZIYVNFNW-UIOOFZCWSA-N
XLogP4.02
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
benzyl 1-[6-[2-(2-ethylidenepent-3-enoxycarbonyl)pyrrolidin-1-yl]-6-oxohexanoyl]pyrrolidine-2-carboxylate
CID 123987147
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-2-carboxylate
CID 95233560
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
formyl 1-(6-phenylhexanoyl)pyrrolidine-2-carboxylate
CID 118553508

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate (CID 54052130) is benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is LTQAMJZIYVNFNW-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H36N2O6/c33-27(31-19-9-15-25(31)29(35)37-21-23-11-3-1-4-12-23)17-7-8-18-28(34)32-20-10-16-26(32)30(36)38-22-24-13-5-2-6-14-24/h1-6,11-14,25-26H,7-10,15-22H2/t25-,26-/m0/s1.
What are the key properties of benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 520.63 g/mol, XLogP of 4.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54052130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).