tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate

C30H40N4O6 — CID 70174801

IUPACtert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1C[C@@H](C(=O)Nc2ccc(Cc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H40N4O6/c1-29(2,3)39-27(37)31-18-25(35)32-23-17-24(34(19-23)28(38)40-30(4,5)6)26(36)33-22-14-12-21(13-15-22)16-20-10-8-7-9-11-20/h7-15,23-24H,16-19H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t23?,24-/m0/s1
InChIKeyRTHWUUVTDDPXEV-CGAIIQECSA-N
MW552.67 g/mol
LogP4.23
Rot. Bonds7

About tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate (PubChem CID 70174801) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
PubChem CID70174801
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Nametert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)NC1C[C@@H](C(=O)Nc2ccc(Cc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H40N4O6/c1-29(2,3)39-27(37)31-18-25(35)32-23-17-24(34(19-23)28(38)40-30(4,5)6)26(36)33-22-14-12-21(13-15-22)16-20-10-8-7-9-11-20/h7-15,23-24H,16-19H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t23?,24-/m0/s1
InChIKeyRTHWUUVTDDPXEV-CGAIIQECSA-N
XLogP4.23
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 21341554
tert-butyl (2R)-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-2-[4-(4-phenylbutanoyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 70175600
tert-butyl (2S,4S)-2-(2,3-dihydro-1H-inden-5-ylcarbamoyl)-4-(4-phenylbutanoylamino)pyrrolidine-1-carboxylate
CID 70174260
tert-butyl (2R)-2-[(2R)-4-benzyl-2-(2-phenylethyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70173025
tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70173048
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
tert-butyl (2R)-2-[4-(2-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 57008405
1-O-tert-butyl 2-O-methyl (2S,4S)-4-benzamidopyrrolidine-1,2-dicarboxylate;ethane
CID 143708542
tert-butyl (2S,4R)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 59895214
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride
CID 68515378
tert-butyl (2S,4S)-2-[(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-2-(quinolin-3-ylcarbamoyl)pyrrolidine-1-carbonyl]-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-1-carboxylate
CID 21341551

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate (CID 70174801) is tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)NCC(=O)NC1C[C@@H](C(=O)Nc2ccc(Cc3ccccc3)cc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is RTHWUUVTDDPXEV-CGAIIQECSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-29(2,3)39-27(37)31-18-25(35)32-23-17-24(34(19-23)28(38)40-30(4,5)6)26(36)33-22-14-12-21(13-15-22)16-20-10-8-7-9-11-20/h7-15,23-24H,16-19H2,1-6H3,(H,31,37)(H,32,35)(H,33,36)/t23?,24-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 4.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70174801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).