tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C22H34F5N3O5 — CID 10075203

IUPACtert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C22H34F5N3O5/c1-11(2)14(16(31)21(23,24)22(25,26)27)28-17(32)13-9-8-10-30(13)18(33)15(12(3)4)29-19(34)35-20(5,6)7/h11-15H,8-10H2,1-7H3,(H,28,32)(H,29,34)/t13-,14-,15-/m0/s1
InChIKeyLPPLYAFRXXVJEO-KKUMJFAQSA-N
MW515.52 g/mol
LogP3.43
Rot. Bonds8

About tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 10075203) has the molecular formula C22H34F5N3O5 and a molecular weight of 515.52 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID10075203
Molecular FormulaC22H34F5N3O5
Molecular Weight515.52 g/mol
Exact Mass515.24
IUPAC Nametert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C22H34F5N3O5/c1-11(2)14(16(31)21(23,24)22(25,26)27)28-17(32)13-9-8-10-30(13)18(33)15(12(3)4)29-19(34)35-20(5,6)7/h11-15H,8-10H2,1-7H3,(H,28,32)(H,29,34)/t13-,14-,15-/m0/s1
InChIKeyLPPLYAFRXXVJEO-KKUMJFAQSA-N
XLogP3.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

ZD-8321
CID 9910174
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid methyl ester
CID 11796530
{1-[1-(2-Carbamoyl-pyrrolidine-1-carbonyl)-3-methyl-butylcarbamoyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 653132
2-[1-(1-Carbamoyl-ethylcarbamoyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 655333
{(S)-2-Methyl-1-[(S)-2-((S)-3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid isopropyl ester
CID 10789763
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid isopropyl ester
CID 11797855
Boc-Val-Gly-DL-Val-CF3
CID 14861877
1-(2-Acetylamino-propionyl)-pyrrolidine-2-carboxylic acid (3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-amide
CID 21155714
(1-{1-Methyl-2-oxo-2-[2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidin-1-yl]-ethylcarbamoyl}-ethyl)-carbamic acid tert-butyl ester
CID 44353531
Tfa-Val-Pro-Val-CF3
CID 73345742
Boc-Val-DL-Pro-DL-Val-CF3
CID 73348250
{(S)-2-Methyl-1-[(S)-2-(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-pyrrolidine-1-carbonyl]-propyl}-carbamic acid ethyl ester
CID 73348493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 10075203) is tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is LPPLYAFRXXVJEO-KKUMJFAQSA-N. The full InChI is InChI=1S/C22H34F5N3O5/c1-11(2)14(16(31)21(23,24)22(25,26)27)28-17(32)13-9-8-10-30(13)18(33)15(12(3)4)29-19(34)35-20(5,6)7/h11-15H,8-10H2,1-7H3,(H,28,32)(H,29,34)/t13-,14-,15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 515.52 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(3S)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 10075203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).