ethyl (E,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 11250805

IUPACethyl (E,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
SMILESCCOC(=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
InChIInChI=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)/b15-14+/t22?,24-,25+,26-,28-/m0/s1
InChIKeyQMPDDEPFCBSSHM-YVSZZSSPSA-N
MW650.84 g/mol
LogP2.34
Rot. Bonds17

About ethyl (E,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 (E,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 11250805) has the molecular formula C32H50N4O8S and a molecular weight of 650.84 g/mol. Its IUPAC name is ethyl (E,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 Nameethyl (E,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 CID11250805
Molecular FormulaC32H50N4O8S
Molecular Weight650.84 g/mol
Exact Mass650.33
IUPAC Nameethyl (E,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
SMILESCCOC(=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
InChIInChI=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)/b15-14+/t22?,24-,25+,26-,28-/m0/s1
InChIKeyQMPDDEPFCBSSHM-YVSZZSSPSA-N
XLogP2.34
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.84
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,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 (E,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 11250805) is ethyl (E,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 (E,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 (E,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 (E,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-YVSZZSSPSA-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)/b15-14+/t22?,24-,25+,26-,28-/m0/s1.
What are the key properties of ethyl (E,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 (E,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 (E,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 11250805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).