tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate

C28H33N3O7 — CID 70543344

IUPACtert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C28H33N3O7/c1-28(2,3)38-27(35)23-10-7-17-30(23)25(33)16-15-24(32)22(29-26(34)20-8-5-4-6-9-20)18-19-11-13-21(14-12-19)31(36)37/h4-6,8-9,11-14,22-23H,7,10,15-18H2,1-3H3,(H,29,34)/t22-,23+/m1/s1
InChIKeyKMKCNGSKMUWBGF-PKTZIBPZSA-N
MW523.59 g/mol
LogP3.62
Rot. Bonds10

About tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate (PubChem CID 70543344) has the molecular formula C28H33N3O7 and a molecular weight of 523.59 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate
PubChem CID70543344
Molecular FormulaC28H33N3O7
Molecular Weight523.59 g/mol
Exact Mass523.23
IUPAC Nametert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C28H33N3O7/c1-28(2,3)38-27(35)23-10-7-17-30(23)25(33)16-15-24(32)22(29-26(34)20-8-5-4-6-9-20)18-19-11-13-21(14-12-19)31(36)37/h4-6,8-9,11-14,22-23H,7,10,15-18H2,1-3H3,(H,29,34)/t22-,23+/m1/s1
InChIKeyKMKCNGSKMUWBGF-PKTZIBPZSA-N
XLogP3.62
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-1-[5-benzamido-6-(methanesulfonamido)-4-oxohexanoyl]pyrrolidine-2-carboxylate
CID 70543454
thiophen-2-yl (2S)-1-(5-benzamido-4-oxo-6-phenylhexanoyl)pyrrolidine-2-carboxylate
CID 70519767
tert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 11754780
4-[(2S)-2-[[(2S)-1-(4-nitrophenoxy)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 101044201
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
(2S)-1-[(5R)-5-benzamido-4-methoxyimino-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
CID 88727937
tert-butyl (2R)-2-[[(2S)-1-(4-nitrophenyl)-3-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 91487155
tert-butyl (2S)-1-[(2S,5R)-2-methyl-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylate
CID 70519619
benzoyl (2S)-1-[(2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 10578835
4-[(2R)-2-benzamido-5-carboxy-3-oxopentyl]benzoic acid
CID 70519317
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate (CID 70543344) is tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is KMKCNGSKMUWBGF-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H33N3O7/c1-28(2,3)38-27(35)23-10-7-17-30(23)25(33)16-15-24(32)22(29-26(34)20-8-5-4-6-9-20)18-19-11-13-21(14-12-19)31(36)37/h4-6,8-9,11-14,22-23H,7,10,15-18H2,1-3H3,(H,29,34)/t22-,23+/m1/s1.
What are the key properties of tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 3.62, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(5R)-5-benzamido-6-(4-nitrophenyl)-4-oxohexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 70543344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).