propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

C51H54N6O7S — CID 159494928

About propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate

propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (PubChem CID 159494928) has the molecular formula C51H54N6O7S and a molecular weight of 895.10 g/mol. Its IUPAC name is propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• PubChem CID: 159494928
• Molecular Formula: C51H54N6O7S
• Molecular Weight: 895.10 g/mol
• Exact Mass: 894.38
• IUPAC Name: propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate
• SMILES: CC(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)C)c5ccccc5)s4)cc3)cc2c1)c1ccccc1
• InChI: InChI=1S/C51H54N6O7S/c1-31(2)63-50(61)54-45(36-13-7-5-8-14-36)48(59)56-25-11-17-41(56)43(58)28-33-19-24-39-38(27-33)29-40(53-39)34-20-22-35(23-21-34)44-30-52-47(65-44)42-18-12-26-57(42)49(60)46(37-15-9-6-10-16-37)55-51(62)64-32(3)4/h5-10,13-16,19-24,27,29-32,41-42,45-46,53H,11-12,17-18,25-26,28H2,1-4H3,(H,54,61)(H,55,62)/t41-,42-,45+,46+/m0/s1
• InChIKey: QUQSMIQMYKKIJI-TWOGUARRSA-N
• XLogP: 9.48
• TPSA: 163.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.10
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The IUPAC name of propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate (CID 159494928) is propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate.

What is the SMILES notation for propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The canonical SMILES for propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is CC(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)OC(C)C)c5ccccc5)s4)cc3)cc2c1)c1ccccc1.

What is the InChIKey of propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

The InChIKey is QUQSMIQMYKKIJI-TWOGUARRSA-N. The full InChI is InChI=1S/C51H54N6O7S/c1-31(2)63-50(61)54-45(36-13-7-5-8-14-36)48(59)56-25-11-17-41(56)43(58)28-33-19-24-39-38(27-33)29-40(53-39)34-20-22-35(23-21-34)44-30-52-47(65-44)42-18-12-26-57(42)49(60)46(37-15-9-6-10-16-37)55-51(62)64-32(3)4/h5-10,13-16,19-24,27,29-32,41-42,45-46,53H,11-12,17-18,25-26,28H2,1-4H3,(H,54,61)(H,55,62)/t41-,42-,45+,46+/m0/s1.

What are the key properties of propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate?

propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate has a molecular weight of 895.10 g/mol, XLogP of 9.48, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[(1R)-2-oxo-2-[(2S)-2-[5-[4-[5-[2-oxo-2-[(2S)-1-[(2R)-2-phenyl-2-(propan-2-yloxycarbonylamino)acetyl]pyrrolidin-2-yl]ethyl]-1H-indol-2-yl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamate is sourced from PubChem (CID 159494928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).