(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

C22H30N2O6 — CID 70550239

IUPAC(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-2-3-14-30-22(29)23-17(15-16-8-5-4-6-9-16)19(25)11-12-20(26)24-13-7-10-18(24)21(27)28/h4-6,8-9,17-18H,2-3,7,10-15H2,1H3,(H,23,29)(H,27,28)/t17?,18-/m0/s1
InChIKeyTVAXYPNXLWJUKU-ZVAWYAOSSA-N
MW418.49 g/mol
LogP2.55
Rot. Bonds11

About (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70550239) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70550239
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C22H30N2O6/c1-2-3-14-30-22(29)23-17(15-16-8-5-4-6-9-16)19(25)11-12-20(26)24-13-7-10-18(24)21(27)28/h4-6,8-9,17-18H,2-3,7,10-15H2,1H3,(H,23,29)(H,27,28)/t17?,18-/m0/s1
InChIKeyTVAXYPNXLWJUKU-ZVAWYAOSSA-N
XLogP2.55
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(1,3-diphenylpropan-2-ylamino)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 97302032
(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 88727937
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
butyl N-[(2S)-4-dimethoxyphosphoryl-3-oxo-1-phenylbutan-2-yl]carbamate
CID 161451328
butyl N-[(2S,3R,6S)-6-(butoxycarbonylamino)-3-hydroxy-5-oxo-1,7-diphenylheptan-2-yl]carbamate
CID 70075608
butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 70051330
(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 70373147
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
nonyl 1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 91695582
1-[(2R)-2-(hexadecylsulfonylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 67652819
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537
heptyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695529

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (CID 70550239) is (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is CCCCOC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TVAXYPNXLWJUKU-ZVAWYAOSSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-2-3-14-30-22(29)23-17(15-16-8-5-4-6-9-16)19(25)11-12-20(26)24-13-7-10-18(24)21(27)28/h4-6,8-9,17-18H,2-3,7,10-15H2,1H3,(H,23,29)(H,27,28)/t17?,18-/m0/s1.
What are the key properties of (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 418.49 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(butoxycarbonylamino)-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70550239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).