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

C29H39N5O6 — CID 70177183

IUPACtert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)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)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C29H39N5O6/c1-28(2,3)39-26(37)33-18-22(34(24(35)17-30)27(38)40-29(4,5)6)16-23(33)25(36)32-21-14-12-20(13-15-21)31-19-10-8-7-9-11-19/h7-15,22-23,31H,16-18,30H2,1-6H3,(H,32,36)/t22-,23+/m1/s1
InChIKeyXPCNJQIGDQHHHC-PKTZIBPZSA-N
MW553.66 g/mol
LogP4.47
Rot. Bonds6

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

tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 70177183) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID70177183
Molecular FormulaC29H39N5O6
Molecular Weight553.66 g/mol
Exact Mass553.29
IUPAC Nametert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)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)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C29H39N5O6/c1-28(2,3)39-26(37)33-18-22(34(24(35)17-30)27(38)40-29(4,5)6)16-23(33)25(36)32-21-14-12-20(13-15-21)31-19-10-8-7-9-11-19/h7-15,22-23,31H,16-18,30H2,1-6H3,(H,32,36)/t22-,23+/m1/s1
InChIKeyXPCNJQIGDQHHHC-PKTZIBPZSA-N
XLogP4.47
TPSA143.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.47
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-[[2-(4-benzylanilino)-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 70172999
(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 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
tert-butyl 2-carbamoyl-4-(phenylcarbamoyl)pyrrolidine-1-carboxylate
CID 169189319
tert-butyl (2S,4S)-4-hydroxy-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70176092
tert-butyl (2S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70173048
tert-butyl (2R)-2-(phenylcarbamoyl)piperidine-1-carboxylate
CID 52774591
tert-butyl (2R,4S)-4-methoxy-2-[[4-[(2-methoxyacetyl)amino]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 86819463
tert-butyl (2S,4R)-4-hydroxy-2-[(4-methoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 59902809
tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70174801
2-O-methyl 1-O-prop-2-enyl (2S,4R)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1,2-dicarboxylate
CID 170539644

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 70177183) is tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)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)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is XPCNJQIGDQHHHC-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-28(2,3)39-26(37)33-18-22(34(24(35)17-30)27(38)40-29(4,5)6)16-23(33)25(36)32-21-14-12-20(13-15-21)31-19-10-8-7-9-11-19/h7-15,22-23,31H,16-18,30H2,1-6H3,(H,32,36)/t22-,23+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 4.47, 6 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-[(4-anilinophenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 70177183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).