tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

C32H43N5O7 — CID 70172999

IUPACtert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(C(=O)CN)C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(=O)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C32H43N5O7/c1-31(2,3)43-29(41)36-20-24(37(27(39)18-33)30(42)44-32(4,5)6)17-25(36)28(40)34-19-26(38)35-23-14-12-22(13-15-23)16-21-10-8-7-9-11-21/h7-15,24-25H,16-20,33H2,1-6H3,(H,34,40)(H,35,38)/t24-,25+/m1/s1
InChIKeyWPYDWORVUZPMCU-RPBOFIJWSA-N
MW609.72 g/mol
LogP3.43
Rot. Bonds8

About tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70172999) has the molecular formula C32H43N5O7 and a molecular weight of 609.72 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70172999
Molecular FormulaC32H43N5O7
Molecular Weight609.72 g/mol
Exact Mass609.32
IUPAC Nametert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](N(C(=O)CN)C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(=O)Nc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C32H43N5O7/c1-31(2,3)43-29(41)36-20-24(37(27(39)18-33)30(42)44-32(4,5)6)17-25(36)28(40)34-19-26(38)35-23-14-12-22(13-15-23)16-21-10-8-7-9-11-21/h7-15,24-25H,16-20,33H2,1-6H3,(H,34,40)(H,35,38)/t24-,25+/m1/s1
InChIKeyWPYDWORVUZPMCU-RPBOFIJWSA-N
XLogP3.43
TPSA160.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.72
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70177183
(2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 54035095
tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70174801
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 22458710
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22458483
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644
1-O-tert-butyl 2-O-methyl (2R,4S)-4-(dibenzylamino)piperidine-1,2-dicarboxylate
CID 118473892
1-O-tert-butyl 2-O-ethyl 4-[benzyl(methyl)amino]piperidine-1,2-dicarboxylate
CID 153383657
tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 169189319
tert-butyl (2S,4S)-2-[(2-ethylphenyl)carbamoyl]-4-[(4-methoxyphenyl)methyl-(2,2,2-trichloroethoxycarbonyl)amino]pyrrolidine-1-carboxylate
CID 174988539
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 70172999) is tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](N(C(=O)CN)C(=O)OC(C)(C)C)C[C@H]1C(=O)NCC(=O)Nc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is WPYDWORVUZPMCU-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H43N5O7/c1-31(2,3)43-29(41)36-20-24(37(27(39)18-33)30(42)44-32(4,5)6)17-25(36)28(40)34-19-26(38)35-23-14-12-22(13-15-23)16-21-10-8-7-9-11-21/h7-15,24-25H,16-20,33H2,1-6H3,(H,34,40)(H,35,38)/t24-,25+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 609.72 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70172999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).