tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C62H71N9O9S2 — CID 159366416

About tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 159366416) has the molecular formula C62H71N9O9S2 and a molecular weight of 1150.44 g/mol. Its IUPAC name is tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• PubChem CID: 159366416
• Molecular Formula: C62H71N9O9S2
• Molecular Weight: 1150.44 g/mol
• Exact Mass: 1149.48
• IUPAC Name: tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
• SMILES: [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4N(CC(=O)N3CCCC3)C(=O)OC(C)(C)C)s2)ccc1OC(C)C.[C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4N(CC(=O)O)C(=O)OC(C)(C)C)s2)ccc1OC(C)C
• InChI: InChI=1S/C33H39N5O4S.C29H32N4O5S/c1-21(2)41-28-16-15-22(19-26(28)34-6)30-35-36-31(43-30)25-13-9-12-24-23(25)11-10-14-27(24)38(32(40)42-33(3,4)5)20-29(39)37-17-7-8-18-37;1-17(2)37-24-14-13-18(15-22(24)30-6)26-31-32-27(39-26)21-11-7-10-20-19(21)9-8-12-23(20)33(16-25(34)35)28(36)38-29(3,4)5/h9,12-13,15-16,19,21,27H,7-8,10-11,14,17-18,20H2,1-5H3;7,10-11,13-15,17,23H,8-9,12,16H2,1-5H3,(H,34,35)/t27-;23-/m11/s1
• InChIKey: LJEMQFWJAMIKTP-QVRRHLDCSA-N
• XLogP: 14.36
• TPSA: 195.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.44
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The IUPAC name of tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 159366416) is tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

What is the SMILES notation for tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The canonical SMILES for tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is [C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4N(CC(=O)N3CCCC3)C(=O)OC(C)(C)C)s2)ccc1OC(C)C.[C-]#[N+]c1cc(-c2nnc(-c3cccc4c3CCC[C@H]4N(CC(=O)O)C(=O)OC(C)(C)C)s2)ccc1OC(C)C.

What is the InChIKey of tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

The InChIKey is LJEMQFWJAMIKTP-QVRRHLDCSA-N. The full InChI is InChI=1S/C33H39N5O4S.C29H32N4O5S/c1-21(2)41-28-16-15-22(19-26(28)34-6)30-35-36-31(43-30)25-13-9-12-24-23(25)11-10-14-27(24)38(32(40)42-33(3,4)5)20-29(39)37-17-7-8-18-37;1-17(2)37-24-14-13-18(15-22(24)30-6)26-31-32-27(39-26)21-11-7-10-20-19(21)9-8-12-23(20)33(16-25(34)35)28(36)38-29(3,4)5/h9,12-13,15-16,19,21,27H,7-8,10-11,14,17-18,20H2,1-5H3;7,10-11,13-15,17,23H,8-9,12,16H2,1-5H3,(H,34,35)/t27-;23-/m11/s1.

What are the key properties of tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?

tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 1150.44 g/mol, XLogP of 14.36, 14 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate;2-[[(1R)-5-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 159366416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).