Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate

C25H35N3O6 — CID 22850133

IUPACbenzyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCC3=CC=CC=C3
InChIInChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
InChIKeyOMQNYWZURFTFHE-MQBSTWLZSA-N
MW473.60 g/mol
LogP2.70
Rot. Bonds12

About Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate

Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate (PubChem CID 22850133) has the molecular formula C25H35N3O6 and a molecular weight of 473.60 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound NameBenzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate
PubChem CID22850133
Molecular FormulaC25H35N3O6
Molecular Weight473.60 g/mol
Exact Mass473.25
IUPAC Namebenzyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate
SMILESCCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCC3=CC=CC=C3
InChIInChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1
InChIKeyOMQNYWZURFTFHE-MQBSTWLZSA-N
XLogP2.70
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity738

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-({(2S,3S)-3-[(Benzylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-proline
CID 23647361
Ac-Asp-D-Glu-Ile-Val-Hyp(Bn)(Bn)-Nva-OH
CID 644135
Cbz-xiThr(tBu)(tBu)-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 11261508
ethyl (2E,4S)-4-[(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)butanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11786957
Carbobenzyloxyglycylglycyl-L-proline benzyl ester
CID 297813
Benzyl N-[(1S)-3-methyl-1-[(4-oxooxolan-3-yl)carbamoyl]butyl]carbamate
CID 10593841
Acetyl-Asp-Asp-Ile-Val-[(4R)Benzyloxyproline]-Norvaline-OH
CID 481424
2-methylpropyl N-[(2S)-1-[(2S)-2-({1-[({[(1S)-2-(benzyloxy)-1-carbamoylethyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 6481498
((S)-1-{(S)-2-[(S)-1-(4,5-Dihydro-oxazole-2-carbonyl)-2-methyl-propylcarbamoyl]-pyrrolidine-1-carbonyl}-2-methyl-propyl)-carbamic acid benzyl ester
CID 10097512
(S)-3-{[(S)-1-((S)-2-Benzyloxycarbonylamino-3-methyl-butyryl)-pyrrolidine-2-carbonyl]-amino}-4-methyl-2-oxo-pentanoic acid methyl ester
CID 44380948
benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-(1,3-oxazolidin-2-yl)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 71459588
(2S,3S)-Ethyl 3-((5S,8S)-2,5,8-triisobutyl-4,7,10-trioxo-12-phenyl-11-oxa-2,3,6,9-tetraazadodecane)oxirane-2-carboxylate
CID 10919006

Frequently Asked Questions

What is the IUPAC name of Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate?
The IUPAC name of Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate (CID 22850133) is benzyl (2S)-1-[(2S,3S)-3-methyl-2-[[(2S,3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate?
The canonical SMILES for Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate is CCCNC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)OCC3=CC=CC=C3.
What is the InChIKey of Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate?
The InChIKey is OMQNYWZURFTFHE-MQBSTWLZSA-N. The full InChI is InChI=1S/C25H35N3O6/c1-4-13-26-22(29)20-21(34-20)23(30)27-19(16(3)5-2)24(31)28-14-9-12-18(28)25(32)33-15-17-10-7-6-8-11-17/h6-8,10-11,16,18-21H,4-5,9,12-15H2,1-3H3,(H,26,29)(H,27,30)/t16-,18-,19-,20-,21-/m0/s1.
What are the key properties of Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate?
Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate has a molecular weight of 473.60 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl N-({(2S,3S)-3-[(propylamino)carbonyl]oxiran-2-YL}carbonyl)-L-isoleucyl-L-prolinate is sourced from PubChem (CID 22850133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).