tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid

C74H90N12O9 — CID 159431635

IUPACtert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N(CC1(C(N)=NO)CCC1)[C@H]1CC1c1ccccc1.CC(C)(C)OC(=O)N(CC1(c2noc(-c3cccnc3)n2)CCC1)[C@H]1CC1c1ccccc1.O=C(O)c1cccnc1.c1ccc(C2C[C@@H]2NCC2(c3noc(-c4cccnc4)n3)CCC2)cc1
InChIInChI=1S/C26H30N4O3.C21H22N4O.C20H29N3O3.C6H5NO2.CH4/c1-25(2,3)32-24(31)30(21-15-20(21)18-9-5-4-6-10-18)17-26(12-8-13-26)23-28-22(33-29-23)19-11-7-14-27-16-19;1-2-6-15(7-3-1)17-12-18(17)23-14-21(9-5-10-21)20-24-19(26-25-20)16-8-4-11-22-13-16;1-19(2,3)26-18(24)23(13-20(10-7-11-20)17(21)22-25)16-12-15(16)14-8-5-4-6-9-14;8-6(9)5-2-1-3-7-4-5;/h4-7,9-11,14,16,20-21H,8,12-13,15,17H2,1-3H3;1-4,6-8,11,13,17-18,23H,5,9-10,12,14H2;4-6,8-9,15-16,25H,7,10-13H2,1-3H3,(H2,21,22);1-4H,(H,8,9);1H4/t20?,21-;17?,18-;15?,16-;;/m000../s1
InChIKeyLRBBNRPXVLUOTF-RGWKYLHLSA-N
MW1291.61 g/mol
LogP14.16
Rot. Bonds18

About tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid

tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid (PubChem CID 159431635) has the molecular formula C74H90N12O9 and a molecular weight of 1291.61 g/mol. Its IUPAC name is tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid
PubChem CID159431635
Molecular FormulaC74H90N12O9
Molecular Weight1291.61 g/mol
Exact Mass1290.70
IUPAC Nametert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid
SMILESC.CC(C)(C)OC(=O)N(CC1(C(N)=NO)CCC1)[C@H]1CC1c1ccccc1.CC(C)(C)OC(=O)N(CC1(c2noc(-c3cccnc3)n2)CCC1)[C@H]1CC1c1ccccc1.O=C(O)c1cccnc1.c1ccc(C2C[C@@H]2NCC2(c3noc(-c4cccnc4)n3)CCC2)cc1
InChIInChI=1S/C26H30N4O3.C21H22N4O.C20H29N3O3.C6H5NO2.CH4/c1-25(2,3)32-24(31)30(21-15-20(21)18-9-5-4-6-10-18)17-26(12-8-13-26)23-28-22(33-29-23)19-11-7-14-27-16-19;1-2-6-15(7-3-1)17-12-18(17)23-14-21(9-5-10-21)20-24-19(26-25-20)16-8-4-11-22-13-16;1-19(2,3)26-18(24)23(13-20(10-7-11-20)17(21)22-25)16-12-15(16)14-8-5-4-6-9-14;8-6(9)5-2-1-3-7-4-5;/h4-7,9-11,14,16,20-21H,8,12-13,15,17H2,1-3H3;1-4,6-8,11,13,17-18,23H,5,9-10,12,14H2;4-6,8-9,15-16,25H,7,10-13H2,1-3H3,(H2,21,22);1-4H,(H,8,9);1H4/t20?,21-;17?,18-;15?,16-;;/m000../s1
InChIKeyLRBBNRPXVLUOTF-RGWKYLHLSA-N
XLogP14.16
TPSA283.53 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.61
LogP ≤ 514.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid?
The IUPAC name of tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid (CID 159431635) is tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid.
What is the SMILES notation for tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid?
The canonical SMILES for tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid is C.CC(C)(C)OC(=O)N(CC1(C(N)=NO)CCC1)[C@H]1CC1c1ccccc1.CC(C)(C)OC(=O)N(CC1(c2noc(-c3cccnc3)n2)CCC1)[C@H]1CC1c1ccccc1.O=C(O)c1cccnc1.c1ccc(C2C[C@@H]2NCC2(c3noc(-c4cccnc4)n3)CCC2)cc1.
What is the InChIKey of tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid?
The InChIKey is LRBBNRPXVLUOTF-RGWKYLHLSA-N. The full InChI is InChI=1S/C26H30N4O3.C21H22N4O.C20H29N3O3.C6H5NO2.CH4/c1-25(2,3)32-24(31)30(21-15-20(21)18-9-5-4-6-10-18)17-26(12-8-13-26)23-28-22(33-29-23)19-11-7-14-27-16-19;1-2-6-15(7-3-1)17-12-18(17)23-14-21(9-5-10-21)20-24-19(26-25-20)16-8-4-11-22-13-16;1-19(2,3)26-18(24)23(13-20(10-7-11-20)17(21)22-25)16-12-15(16)14-8-5-4-6-9-14;8-6(9)5-2-1-3-7-4-5;/h4-7,9-11,14,16,20-21H,8,12-13,15,17H2,1-3H3;1-4,6-8,11,13,17-18,23H,5,9-10,12,14H2;4-6,8-9,15-16,25H,7,10-13H2,1-3H3,(H2,21,22);1-4H,(H,8,9);1H4/t20?,21-;17?,18-;15?,16-;;/m000../s1.
What are the key properties of tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid?
tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid has a molecular weight of 1291.61 g/mol, XLogP of 14.16, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclobutyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]carbamate;methane;(1S)-2-phenyl-N-[[1-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)cyclobutyl]methyl]cyclopropan-1-amine;pyridine-3-carboxylic acid is sourced from PubChem (CID 159431635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).