ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C32H50N4O8S — CID 91060707

About ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 91060707) has the molecular formula C32H50N4O8S and a molecular weight of 650.84 g/mol. Its IUPAC name is ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• PubChem CID: 91060707
• Molecular Formula: C32H50N4O8S
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.33
• IUPAC Name: ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
• SMILES: CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(C)OC(C)(C)C
• InChI: InChI=1S/C32H50N4O8S/c1-8-43-27(37)15-14-25(19-24-16-17-33-29(24)38)34-30(39)26(18-21(2)3)35-31(40)28(22(4)44-32(5,6)7)36-45(41,42)20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28,36H,8,16-20H2,1-7H3,(H,33,38)(H,34,39)(H,35,40)/t22?,24-,25+,26-,28-/m0/s1
• InChIKey: QMPDDEPFCBSSHM-LXEKOQJLSA-N
• XLogP: 2.34
• TPSA: 169.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The IUPAC name of ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 91060707) is ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

What is the SMILES notation for ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The canonical SMILES for ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(C)OC(C)(C)C.

What is the InChIKey of ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

The InChIKey is QMPDDEPFCBSSHM-LXEKOQJLSA-N. The full InChI is InChI=1S/C32H50N4O8S/c1-8-43-27(37)15-14-25(19-24-16-17-33-29(24)38)34-30(39)26(18-21(2)3)35-31(40)28(22(4)44-32(5,6)7)36-45(41,42)20-23-12-10-9-11-13-23/h9-15,21-22,24-26,28,36H,8,16-20H2,1-7H3,(H,33,38)(H,34,39)(H,35,40)/t22?,24-,25+,26-,28-/m0/s1.

What are the key properties of ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?

ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 650.84 g/mol, XLogP of 2.34, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-[[(2S)-2-[[(2S)-2-(benzylsulfonylamino)-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 91060707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).