tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane

C37H69N7O13S3 — CID 172922842

IUPACtert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N[C@@H](CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O.CC(C)/C(N)=N/O.CSC[C@H](NC(=O)OC(C)(C)C)c1nc(C(C)C)no1
InChIInChI=1S/C16H28N2O8S2.C13H23N3O3S.C4H10N2O.C4H8O/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6;1-8(2)10-15-11(19-16-10)9(7-20-6)14-12(17)18-13(3,4)5;1-3(2)4(5)6-7;1-2-4-5-3-1/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22);8-9H,7H2,1-6H3,(H,14,17);3,7H,1-2H3,(H2,5,6);1-4H2/t9-,10+;9-;;/m.0../s1
InChIKeyMEYIBIQNWKLFJP-KRPDQYOGSA-N
MW916.20 g/mol
LogP6.63
Rot. Bonds15

About tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane

tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane (PubChem CID 172922842) has the molecular formula C37H69N7O13S3 and a molecular weight of 916.20 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane
PubChem CID172922842
Molecular FormulaC37H69N7O13S3
Molecular Weight916.20 g/mol
Exact Mass915.41
IUPAC Nametert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)N[C@@H](CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O.CC(C)/C(N)=N/O.CSC[C@H](NC(=O)OC(C)(C)C)c1nc(C(C)C)no1
InChIInChI=1S/C16H28N2O8S2.C13H23N3O3S.C4H10N2O.C4H8O/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6;1-8(2)10-15-11(19-16-10)9(7-20-6)14-12(17)18-13(3,4)5;1-3(2)4(5)6-7;1-2-4-5-3-1/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22);8-9H,7H2,1-6H3,(H,14,17);3,7H,1-2H3,(H2,5,6);1-4H2/t9-,10+;9-;;/m.0../s1
InChIKeyMEYIBIQNWKLFJP-KRPDQYOGSA-N
XLogP6.63
TPSA296.35 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500916.20
LogP ≤ 56.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-amino-3-[[(2R)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]propanoic acid
CID 87325400
(2R)-3-[[(2R)-2-carboxy-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 139811795
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl N-[1-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]carbamate
CID 60512395
ethyl N-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamate
CID 90326142
(2R)-3-(methoxycarbonyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 13367329
methanesulfonamide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoic acid
CID 20622905
(2R)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 122173600
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-morpholin-4-ylpentanoic acid
CID 146596312
tert-butyl 5-[(4Z)-4-amino-4-hydroxyimino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfanylpentanoate
CID 71739960
N-cyclohexylcyclohexanamine;(2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71312107
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylsulfanylpropanoic acid
CID 54317940

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane?
The IUPAC name of tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane (CID 172922842) is tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane.
What is the SMILES notation for tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane?
The canonical SMILES for tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane is C1CCOC1.CC(C)(C)OC(=O)N[C@@H](CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O.CC(C)/C(N)=N/O.CSC[C@H](NC(=O)OC(C)(C)C)c1nc(C(C)C)no1.
What is the InChIKey of tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane?
The InChIKey is MEYIBIQNWKLFJP-KRPDQYOGSA-N. The full InChI is InChI=1S/C16H28N2O8S2.C13H23N3O3S.C4H10N2O.C4H8O/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6;1-8(2)10-15-11(19-16-10)9(7-20-6)14-12(17)18-13(3,4)5;1-3(2)4(5)6-7;1-2-4-5-3-1/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22);8-9H,7H2,1-6H3,(H,14,17);3,7H,1-2H3,(H2,5,6);1-4H2/t9-,10+;9-;;/m.0../s1.
What are the key properties of tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane?
tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane has a molecular weight of 916.20 g/mol, XLogP of 6.63, 15 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-methylsulfanyl-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamate;(2R)-3-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;N'-hydroxy-2-methylpropanimidamide;oxolane is sourced from PubChem (CID 172922842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).