methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H32N4O5 — CID 58185408

IUPACmethyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(NC(C)=O)cc3)cc2)C1)C(C)C
InChIInChI=1S/C26H32N4O5/c1-16(2)23(29-26(34)35-4)25(33)30-14-13-20(15-30)24(32)28-22-11-7-19(8-12-22)18-5-9-21(10-6-18)27-17(3)31/h5-12,16,20,23H,13-15H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t20-,23-/m0/s1
InChIKeyFPCSDMQMOFGEOT-REWPJTCUSA-N
MW480.57 g/mol
LogP3.48
Rot. Bonds7

About methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58185408) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58185408
Molecular FormulaC26H32N4O5
Molecular Weight480.57 g/mol
Exact Mass480.24
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(NC(C)=O)cc3)cc2)C1)C(C)C
InChIInChI=1S/C26H32N4O5/c1-16(2)23(29-26(34)35-4)25(33)30-14-13-20(15-30)24(32)28-22-11-7-19(8-12-22)18-5-9-21(10-6-18)27-17(3)31/h5-12,16,20,23H,13-15H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t20-,23-/m0/s1
InChIKeyFPCSDMQMOFGEOT-REWPJTCUSA-N
XLogP3.48
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(2S,3S)-3-hydroxy-1-[(3R)-3-[[4-[4-[[(3S)-1-[(2R,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 51038147
methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90136532
methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 51036263
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58185262
1-(2-acetamido-3-methylbutanoyl)-N-pyridin-4-ylpiperidine-4-carboxamide
CID 47026893
N-(4-acetamidophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31669191
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
(3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51035635
methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[[(3R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51036427
methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 51038561
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58185408) is methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(NC(C)=O)cc3)cc2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FPCSDMQMOFGEOT-REWPJTCUSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-16(2)23(29-26(34)35-4)25(33)30-14-13-20(15-30)24(32)28-22-11-7-19(8-12-22)18-5-9-21(10-6-18)27-17(3)31/h5-12,16,20,23H,13-15H2,1-4H3,(H,27,31)(H,28,32)(H,29,34)/t20-,23-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 480.57 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).