tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate

C29H39N3O3 — CID 142903580

IUPACtert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate
SMILESC=C([C@@H]1C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1)N(Cc1ccccc1-c1ccccc1)CC(C)C
InChIInChI=1S/C29H39N3O3/c1-20(2)17-31(18-23-14-10-11-15-25(23)22-12-8-7-9-13-22)21(3)24-16-26(27(30)33)32(19-24)28(34)35-29(4,5)6/h7-15,20,24,26H,3,16-19H2,1-2,4-6H3,(H2,30,33)/t24-,26+/m1/s1
InChIKeyDNUKEUIQZXGPRU-RSXGOPAZSA-N
MW477.65 g/mol
LogP5.44
Rot. Bonds8

About tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate (PubChem CID 142903580) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate
PubChem CID142903580
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Nametert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate
SMILESC=C([C@@H]1C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1)N(Cc1ccccc1-c1ccccc1)CC(C)C
InChIInChI=1S/C29H39N3O3/c1-20(2)17-31(18-23-14-10-11-15-25(23)22-12-8-7-9-13-22)21(3)24-16-26(27(30)33)32(19-24)28(34)35-29(4,5)6/h7-15,20,24,26H,3,16-19H2,1-2,4-6H3,(H2,30,33)/t24-,26+/m1/s1
InChIKeyDNUKEUIQZXGPRU-RSXGOPAZSA-N
XLogP5.44
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 169189319
1-O-tert-butyl 2-O-ethyl (2R,4S)-5-oxo-4-[(2-phenylphenyl)methyl]pyrrolidine-1,2-dicarboxylate
CID 11133646
tert-butyl (2S,4S)-4-amino-2-carbamoylpyrrolidine-1-carboxylate
CID 21308807
tert-butyl (2S)-2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 67557534
(2S,4S)-4-[1-(3-carboxyphenyl)ethenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144771164
1-O-tert-butyl 2-O-methyl (4R)-4-carbamothioylpyrrolidine-1,2-dicarboxylate
CID 170299525
1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
tert-butyl 4,4-difluoro-2-[(2-fluoro-3-phenylphenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 175169934
(2R,4S)-1-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175363741
tert-butyl (2S,4R)-2-[benzyl-[(2S)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 68990901
(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 134283899
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate (CID 142903580) is tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate is C=C([C@@H]1C[C@@H](C(N)=O)N(C(=O)OC(C)(C)C)C1)N(Cc1ccccc1-c1ccccc1)CC(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is DNUKEUIQZXGPRU-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-20(2)17-31(18-23-14-10-11-15-25(23)22-12-8-7-9-13-22)21(3)24-16-26(27(30)33)32(19-24)28(34)35-29(4,5)6/h7-15,20,24,26H,3,16-19H2,1-2,4-6H3,(H2,30,33)/t24-,26+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-carbamoyl-4-[1-[2-methylpropyl-[(2-phenylphenyl)methyl]amino]ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142903580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).