ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate

C33H50N3O9P — CID 163898646

About ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate

ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate (PubChem CID 163898646) has the molecular formula C33H50N3O9P and a molecular weight of 663.75 g/mol. Its IUPAC name is ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate.

Molecular Properties

• Compound Name: ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate
• PubChem CID: 163898646
• Molecular Formula: C33H50N3O9P
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.33
• IUPAC Name: ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate
• SMILES: COc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C)cc12
• InChI: InChI=1S/C33H50N3O9P/c1-20(2)15-22(17-27(37)26-18-23-24(35-26)11-10-12-29(23)42-9)31(40)36-25(16-21-13-14-34-30(21)39)28(38)19-43-46(41,44-32(3,4)5)45-33(6,7)8/h10-12,18,20-22,25,35H,13-17,19H2,1-9H3,(H,34,39)(H,36,40)/t21-,22?,25-/m0/s1
• InChIKey: KFSAVRSIHRFBCI-KOVVYZNRSA-N
• XLogP: 5.75
• TPSA: 162.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate?

The IUPAC name of ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate (CID 163898646) is ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate.

What is the SMILES notation for ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate?

The canonical SMILES for ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate is COc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COP(=O)(OC(C)(C)C)OC(C)(C)C)cc12.

What is the InChIKey of ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate?

The InChIKey is KFSAVRSIHRFBCI-KOVVYZNRSA-N. The full InChI is InChI=1S/C33H50N3O9P/c1-20(2)15-22(17-27(37)26-18-23-24(35-26)11-10-12-29(23)42-9)31(40)36-25(16-21-13-14-34-30(21)39)28(38)19-43-46(41,44-32(3,4)5)45-33(6,7)8/h10-12,18,20-22,25,35H,13-17,19H2,1-9H3,(H,34,39)(H,36,40)/t21-,22?,25-/m0/s1.

What are the key properties of ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate?

ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate has a molecular weight of 663.75 g/mol, XLogP of 5.75, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [(3S)-3-[[(2R)-2-[2-(4-methoxy-1H-indol-2-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] phosphate is sourced from PubChem (CID 163898646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).