tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate

C23H36N4O4 — CID 70059423

IUPACtert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)26-14-8-7-13-25-20(28)19-12-9-15-27(19)21(29)18(24)16-17-10-5-4-6-11-17/h4-6,10-11,18-19H,7-9,12-16,24H2,1-3H3,(H,25,28)(H,26,30)/t18-,19+/m1/s1
InChIKeyGAEJKYJPGYHKII-MOPGFXCFSA-N
MW432.57 g/mol
LogP1.97
Rot. Bonds9

About tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate

tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate (PubChem CID 70059423) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
PubChem CID70059423
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nametert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)26-14-8-7-13-25-20(28)19-12-9-15-27(19)21(29)18(24)16-17-10-5-4-6-11-17/h4-6,10-11,18-19H,7-9,12-16,24H2,1-3H3,(H,25,28)(H,26,30)/t18-,19+/m1/s1
InChIKeyGAEJKYJPGYHKII-MOPGFXCFSA-N
XLogP1.97
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772
tert-butyl N-[(2R)-1-[(2S)-2-[[8-amino-7,7-difluoro-6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-9-oxodecan-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70365149
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 70098255
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpiperidine-2-carboxamide
CID 61163933
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl (2S)-1-[5-(phenylmethoxycarbonylamino)-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]pyrrolidine-2-carboxylate
CID 22852827
2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2S)-1-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]-N-propylpyrrolidine-2-carboxamide
CID 42618120
(2S)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylcarbamoyl]piperidine-1-carboxylic acid
CID 148549312
benzyl N-[(2R)-1-oxo-3-phenyl-1-[(2S)-2-[[1,1,1-trifluoro-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]carbamoyl]pyrrolidin-1-yl]propan-2-yl]carbamate
CID 67905238

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate (CID 70059423) is tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate?
The InChIKey is GAEJKYJPGYHKII-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)26-14-8-7-13-25-20(28)19-12-9-15-27(19)21(29)18(24)16-17-10-5-4-6-11-17/h4-6,10-11,18-19H,7-9,12-16,24H2,1-3H3,(H,25,28)(H,26,30)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate?
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate has a molecular weight of 432.57 g/mol, XLogP of 1.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate is sourced from PubChem (CID 70059423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).