tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate

C53H56N6O5S2 — CID 138481665

About tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 138481665) has the molecular formula C53H56N6O5S2 and a molecular weight of 921.20 g/mol. Its IUPAC name is tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 138481665
• Molecular Formula: C53H56N6O5S2
• Molecular Weight: 921.20 g/mol
• Exact Mass: 920.38
• IUPAC Name: tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1
• InChI: InChI=1S/C53H56N6O5S2/c1-53(2,3)64-52(63)57-30-26-41(27-31-57)48(61)56-47(40-14-8-5-9-15-40)51(62)59-29-11-17-43(59)50-55-34-45(66-50)39-24-20-37(21-25-39)36-18-22-38(23-19-36)44-33-54-49(65-44)42-16-10-28-58(42)46(60)32-35-12-6-4-7-13-35/h4-9,12-15,18-25,33-34,41-43,47H,10-11,16-17,26-32H2,1-3H3,(H,56,61)/t42-,43-,47+/m0/s1
• InChIKey: RJHPXDKINPKFAE-QQDGYHEMSA-N
• XLogP: 10.67
• TPSA: 125.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.20
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate (CID 138481665) is tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)s5)cc4)cc3)s2)c2ccccc2)CC1.

What is the InChIKey of tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is RJHPXDKINPKFAE-QQDGYHEMSA-N. The full InChI is InChI=1S/C53H56N6O5S2/c1-53(2,3)64-52(63)57-30-26-41(27-31-57)48(61)56-47(40-14-8-5-9-15-40)51(62)59-29-11-17-43(59)50-55-34-45(66-50)39-24-20-37(21-25-39)36-18-22-38(23-19-36)44-33-54-49(65-44)42-16-10-28-58(42)46(60)32-35-12-6-4-7-13-35/h4-9,12-15,18-25,33-34,41-43,47H,10-11,16-17,26-32H2,1-3H3,(H,56,61)/t42-,43-,47+/m0/s1.

What are the key properties of tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate?

tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 921.20 g/mol, XLogP of 10.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 138481665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).