benzyl [(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] carbonate

C33H39N3O8 — CID 163701815

About benzyl [(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] carbonate

benzyl [(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] carbonate (PubChem CID 163701815) has the molecular formula C33H39N3O8 and a molecular weight of 605.69 g/mol. Its IUPAC name is benzyl [(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] carbonate.

Molecular Properties

• Compound Name: benzyl [(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] carbonate
• PubChem CID: 163701815
• Molecular Formula: C33H39N3O8
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.27
• IUPAC Name: benzyl [(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] carbonate
• SMILES: COc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)OCc3ccccc3)cc12
• InChI: InChI=1S/C33H39N3O8/c1-20(2)14-23(16-28(37)27-17-24-25(35-27)10-7-11-30(24)42-3)32(40)36-26(15-22-12-13-34-31(22)39)29(38)19-44-33(41)43-18-21-8-5-4-6-9-21/h4-11,17,20,22-23,26,35H,12-16,18-19H2,1-3H3,(H,34,39)(H,36,40)/t22-,23?,26-/m0/s1
• InChIKey: QSUMVIPRLXSRKC-XTHODOOASA-N
• XLogP: 4.35
• TPSA: 152.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl [(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] carbonate?

The IUPAC name of benzyl [(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] carbonate (CID 163701815) is benzyl [(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] carbonate.

What is the SMILES notation for benzyl [(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] carbonate?

The canonical SMILES for benzyl [(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] carbonate is COc1cccc2[nH]c(C(=O)CC(CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)OCc3ccccc3)cc12.

What is the InChIKey of benzyl [(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] carbonate?

The InChIKey is QSUMVIPRLXSRKC-XTHODOOASA-N. The full InChI is InChI=1S/C33H39N3O8/c1-20(2)14-23(16-28(37)27-17-24-25(35-27)10-7-11-30(24)42-3)32(40)36-26(15-22-12-13-34-31(22)39)29(38)19-44-33(41)43-18-21-8-5-4-6-9-21/h4-11,17,20,22-23,26,35H,12-16,18-19H2,1-3H3,(H,34,39)(H,36,40)/t22-,23?,26-/m0/s1.

What are the key properties of benzyl [(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] carbonate?

benzyl [(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] carbonate has a molecular weight of 605.69 g/mol, XLogP of 4.35, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl [(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] carbonate is sourced from PubChem (CID 163701815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).