tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate

C36H49N5O5 — CID 66616105

About tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 66616105) has the molecular formula C36H49N5O5 and a molecular weight of 631.82 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 66616105
• Molecular Formula: C36H49N5O5
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.37
• IUPAC Name: tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1
• InChI: InChI=1S/C36H49N5O5/c1-35(2,3)46-34(45)38(6)27-20-23-40(24-27)33(44)37-29(17-16-25-12-8-7-9-13-25)31(42)39-21-18-26(19-22-39)41-30-15-11-10-14-28(30)36(4,5)32(41)43/h7-15,26-27,29H,16-24H2,1-6H3,(H,37,44)/t27-,29-/m0/s1
• InChIKey: MRDMCHRKABBZIY-YTMVLYRLSA-N
• XLogP: 4.95
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 66616105) is tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N2CCC(N3C(=O)C(C)(C)c4ccccc43)CC2)C1.

What is the InChIKey of tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is MRDMCHRKABBZIY-YTMVLYRLSA-N. The full InChI is InChI=1S/C36H49N5O5/c1-35(2,3)46-34(45)38(6)27-20-23-40(24-27)33(44)37-29(17-16-25-12-8-7-9-13-25)31(42)39-21-18-26(19-22-39)41-30-15-11-10-14-28(30)36(4,5)32(41)43/h7-15,26-27,29H,16-24H2,1-6H3,(H,37,44)/t27-,29-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?

tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 631.82 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[[(2S)-1-[4-(3,3-dimethyl-2-oxoindol-1-yl)piperidin-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 66616105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).