tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate

C21H29N5O7 — CID 139596689

IUPACtert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@H](Nc1ccccc1)C(=O)C1C([N+](=O)[O-])CN(C(=O)CNC(=O)OC(C)(C)C)[C@@H]1C(N)=O
InChIInChI=1S/C21H29N5O7/c1-12(24-13-8-6-5-7-9-13)18(28)16-14(26(31)32)11-25(17(16)19(22)29)15(27)10-23-20(30)33-21(2,3)4/h5-9,12,14,16-17,24H,10-11H2,1-4H3,(H2,22,29)(H,23,30)/t12-,14?,16?,17-/m0/s1
InChIKeyPVILUSKMXISZKF-XNPDXQRHSA-N
MW463.49 g/mol
LogP0.54
Rot. Bonds8

About tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 139596689) has the molecular formula C21H29N5O7 and a molecular weight of 463.49 g/mol. Its IUPAC name is tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID139596689
Molecular FormulaC21H29N5O7
Molecular Weight463.49 g/mol
Exact Mass463.21
IUPAC Nametert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESC[C@H](Nc1ccccc1)C(=O)C1C([N+](=O)[O-])CN(C(=O)CNC(=O)OC(C)(C)C)[C@@H]1C(N)=O
InChIInChI=1S/C21H29N5O7/c1-12(24-13-8-6-5-7-9-13)18(28)16-14(26(31)32)11-25(17(16)19(22)29)15(27)10-23-20(30)33-21(2,3)4/h5-9,12,14,16-17,24H,10-11H2,1-4H3,(H2,22,29)(H,23,30)/t12-,14?,16?,17-/m0/s1
InChIKeyPVILUSKMXISZKF-XNPDXQRHSA-N
XLogP0.54
TPSA173.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

nitro (2S)-2-anilinopropanoate
CID 70085628
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
tert-butyl N-[2-oxo-2-(1-propan-2-yl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-2-yl)ethyl]carbamate
CID 158764252
methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride
CID 68515378
methyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 11821341
tert-butyl N-[2-oxo-2-[2-(2-phenylethynyl)pyrrolidin-1-yl]ethyl]carbamate
CID 164579314
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 20623016
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,5-dihydropyrrole-2-carboxylic acid
CID 58088374
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 139596689) is tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate is C[C@H](Nc1ccccc1)C(=O)C1C([N+](=O)[O-])CN(C(=O)CNC(=O)OC(C)(C)C)[C@@H]1C(N)=O.
What is the InChIKey of tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is PVILUSKMXISZKF-XNPDXQRHSA-N. The full InChI is InChI=1S/C21H29N5O7/c1-12(24-13-8-6-5-7-9-13)18(28)16-14(26(31)32)11-25(17(16)19(22)29)15(27)10-23-20(30)33-21(2,3)4/h5-9,12,14,16-17,24H,10-11H2,1-4H3,(H2,22,29)(H,23,30)/t12-,14?,16?,17-/m0/s1.
What are the key properties of tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 463.49 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2S)-3-[(2S)-2-anilinopropanoyl]-2-carbamoyl-4-nitropyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 139596689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).