tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride

C79H99ClN12O9 — CID 160614810

About tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride

tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride (PubChem CID 160614810) has the molecular formula C79H99ClN12O9 and a molecular weight of 1396.19 g/mol. Its IUPAC name is tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride
• PubChem CID: 160614810
• Molecular Formula: C79H99ClN12O9
• Molecular Weight: 1396.19 g/mol
• Exact Mass: 1394.73
• IUPAC Name: tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride
• SMILES: C1=NC2=C(C1)CC(c1nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no1)CC2.CC(C)(C)OC(=O)N(CC1(C(N)=NO)CC1)[C@H]1CC1c1ccccc1.CC(C)(C)OC(=O)N(CC1(c2noc(C3CCC4=C(CC=N4)C3)n2)CC1)[C@H]1CC1c1ccccc1.Cl.O=C(O)C1CCC2=C(CC=N2)C1
• InChI: InChI=1S/C28H34N4O3.C23H26N4O.C19H27N3O3.C9H11NO2.ClH/c1-27(2,3)34-26(33)32(23-16-21(23)18-7-5-4-6-8-18)17-28(12-13-28)25-30-24(35-31-25)20-9-10-22-19(15-20)11-14-29-22;1-2-4-15(5-3-1)18-13-20(18)25-14-23(9-10-23)22-26-21(28-27-22)17-6-7-19-16(12-17)8-11-24-19;1-18(2,3)25-17(23)22(12-19(9-10-19)16(20)21-24)15-11-14(15)13-7-5-4-6-8-13;11-9(12)7-1-2-8-6(5-7)3-4-10-8;/h4-8,14,20-21,23H,9-13,15-17H2,1-3H3;1-5,11,17-18,20,25H,6-10,12-14H2;4-8,14-15,24H,9-12H2,1-3H3,(H2,20,21);4,7H,1-3,5H2,(H,11,12);1H/t20?,21?,23-;17?,18?,20-;14?,15-;;/m000../s1
• InChIKey: VMIGSHCIFUUIMV-ZNZAJNTQSA-N
• XLogP: 15.46
• TPSA: 281.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1396.19
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride?

The IUPAC name of tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride (CID 160614810) is tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride?

The canonical SMILES for tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride is C1=NC2=C(C1)CC(c1nc(C3(CN[C@H]4CC4c4ccccc4)CC3)no1)CC2.CC(C)(C)OC(=O)N(CC1(C(N)=NO)CC1)[C@H]1CC1c1ccccc1.CC(C)(C)OC(=O)N(CC1(c2noc(C3CCC4=C(CC=N4)C3)n2)CC1)[C@H]1CC1c1ccccc1.Cl.O=C(O)C1CCC2=C(CC=N2)C1.

What is the InChIKey of tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride?

The InChIKey is VMIGSHCIFUUIMV-ZNZAJNTQSA-N. The full InChI is InChI=1S/C28H34N4O3.C23H26N4O.C19H27N3O3.C9H11NO2.ClH/c1-27(2,3)34-26(33)32(23-16-21(23)18-7-5-4-6-8-18)17-28(12-13-28)25-30-24(35-31-25)20-9-10-22-19(15-20)11-14-29-22;1-2-4-15(5-3-1)18-13-20(18)25-14-23(9-10-23)22-26-21(28-27-22)17-6-7-19-16(12-17)8-11-24-19;1-18(2,3)25-17(23)22(12-19(9-10-19)16(20)21-24)15-11-14(15)13-7-5-4-6-8-13;11-9(12)7-1-2-8-6(5-7)3-4-10-8;/h4-8,14,20-21,23H,9-13,15-17H2,1-3H3;1-5,11,17-18,20,25H,6-10,12-14H2;4-8,14-15,24H,9-12H2,1-3H3,(H2,20,21);4,7H,1-3,5H2,(H,11,12);1H/t20?,21?,23-;17?,18?,20-;14?,15-;;/m000../s1.

What are the key properties of tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride?

tert-butyl N-[[1-(N'-hydroxycarbamimidoyl)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride has a molecular weight of 1396.19 g/mol, XLogP of 15.46, 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)cyclopropyl]methyl]-N-[(1S)-2-phenylcyclopropyl]carbamate;tert-butyl N-[(1S)-2-phenylcyclopropyl]-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]carbamate;(1S)-2-phenyl-N-[[1-[5-(4,5,6,7-tetrahydro-3H-indol-5-yl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methyl]cyclopropan-1-amine;4,5,6,7-tetrahydro-3H-indole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 160614810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).