tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate

C21H32N4O4 — CID 70098255

IUPACtert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(N)C(=O)N1CCCC1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32N4O4/c1-14(22)19(27)25-11-5-6-17(25)18(26)23-12-15-7-9-16(10-8-15)13-24-20(28)29-21(2,3)4/h7-10,14,17H,5-6,11-13,22H2,1-4H3,(H,23,26)(H,24,28)
InChIKeyABYLIVOIMIRPGI-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.67
Rot. Bonds6

About tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 70098255) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
PubChem CID70098255
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Nametert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(N)C(=O)N1CCCC1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H32N4O4/c1-14(22)19(27)25-11-5-6-17(25)18(26)23-12-15-7-9-16(10-8-15)13-24-20(28)29-21(2,3)4/h7-10,14,17H,5-6,11-13,22H2,1-4H3,(H,23,26)(H,24,28)
InChIKeyABYLIVOIMIRPGI-UHFFFAOYSA-N
XLogP1.67
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
CID 70059423
tert-butyl N-[1-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 174657045
tert-butyl N-[1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 123579625
(2S)-1-(2-methylpropanoyl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 94592974
tert-butyl (2S)-2-[(4-cyanophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 54165357
1-(2-amino-3,3-dimethylbutanoyl)-N-[(4-prop-1-ynylphenyl)methyl]pyrrolidine-2-carboxamide
CID 170613098
tert-butyl N-[(2R)-1-[(2S)-2-[(6-amino-3-pyridinyl)methylcarbamoyl]pyrrolidin-1-yl]-3,3-dicyclohexyl-1-oxopropan-2-yl]carbamate
CID 10370457
tert-butyl N-[(2S)-1-[[2-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 156649308
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
tert-butyl N-[1-cyclobutyl-2-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 177181850
N-benzyl-1-(2-cyclopropylpropanoyl)pyrrolidine-2-carboxamide
CID 110625860

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate (CID 70098255) is tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate is CC(N)C(=O)N1CCCC1C(=O)NCc1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is ABYLIVOIMIRPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-14(22)19(27)25-11-5-6-17(25)18(26)23-12-15-7-9-16(10-8-15)13-24-20(28)29-21(2,3)4/h7-10,14,17H,5-6,11-13,22H2,1-4H3,(H,23,26)(H,24,28).
What are the key properties of tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 404.51 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 70098255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).