methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C24H29N3O4 — CID 58565985

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C24H29N3O4/c1-16(2)21(26-24(30)31-3)23(29)27-15-7-10-20(27)22(28)25-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,20-21H,7,10,15H2,1-3H3,(H,25,28)(H,26,30)/t20-,21-/m0/s1
InChIKeyWINOJTPKMGKGJC-SFTDATJTSA-N
MW423.51 g/mol
LogP3.66
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58565985) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID58565985
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1)C(C)C
InChIInChI=1S/C24H29N3O4/c1-16(2)21(26-24(30)31-3)23(29)27-15-7-10-20(27)22(28)25-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,20-21H,7,10,15H2,1-3H3,(H,25,28)(H,26,30)/t20-,21-/m0/s1
InChIKeyWINOJTPKMGKGJC-SFTDATJTSA-N
XLogP3.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58565985) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccccc2)cc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is WINOJTPKMGKGJC-SFTDATJTSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16(2)21(26-24(30)31-3)23(29)27-15-7-10-20(27)22(28)25-19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,11-14,16,20-21H,7,10,15H2,1-3H3,(H,25,28)(H,26,30)/t20-,21-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 423.51 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[(4-phenylphenyl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58565985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).