tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C23H36N4O4 — CID 57090269

IUPACtert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CNC(=O)CCCN
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)26-19(15-17-9-5-4-6-10-17)21(29)27-14-8-11-18(27)16-25-20(28)12-7-13-24/h4-6,9-10,18-19H,7-8,11-16,24H2,1-3H3,(H,25,28)(H,26,30)/t18-,19+/m0/s1
InChIKeyLSLSODIJGMWXJS-RBUKOAKNSA-N
MW432.57 g/mol
LogP1.97
Rot. Bonds9

About tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 57090269) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID57090269
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nametert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CNC(=O)CCCN
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)26-19(15-17-9-5-4-6-10-17)21(29)27-14-8-11-18(27)16-25-20(28)12-7-13-24/h4-6,9-10,18-19H,7-8,11-16,24H2,1-3H3,(H,25,28)(H,26,30)/t18-,19+/m0/s1
InChIKeyLSLSODIJGMWXJS-RBUKOAKNSA-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

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Related Compounds

tert-butyl N-[1-[2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 54050365
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
(2S)-2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethoxycarbonylamino]-3-phenylpropanoic acid
CID 14725108
tert-butyl 2-[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-2-yl]ethyl carbonate
CID 90826148
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[(2S)-2-[[2-(3-hydroxypropyl)-1-benzofuran-3-yl]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 59838264
tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 6917805
benzyl (2R)-1-[(2S)-3-(4-cyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 58726377
tert-butyl N-[(2R)-1-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 42562034

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 57090269) is tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1CNC(=O)CCCN.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is LSLSODIJGMWXJS-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)26-19(15-17-9-5-4-6-10-17)21(29)27-14-8-11-18(27)16-25-20(28)12-7-13-24/h4-6,9-10,18-19H,7-8,11-16,24H2,1-3H3,(H,25,28)(H,26,30)/t18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]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-[(2R)-1-[(2S)-2-[(4-aminobutanoylamino)methyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57090269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).