ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

C33H36N4O7 — CID 6477665

IUPACethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]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](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C33H36N4O7/c1-2-43-29(38)16-15-26(21-25-17-18-34-30(25)39)35-31(40)28(20-23-10-5-3-6-11-23)37-19-9-14-27(32(37)41)36-33(42)44-22-24-12-7-4-8-13-24/h3-16,19,25-26,28H,2,17-18,20-22H2,1H3,(H,34,39)(H,35,40)(H,36,42)/b16-15+/t25-,26+,28-/m0/s1
InChIKeyXSXKKZUTUJFKOW-UEFKSYSKSA-N
MW600.67 g/mol
LogP3.51
Rot. Bonds13

About ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (PubChem CID 6477665) has the molecular formula C33H36N4O7 and a molecular weight of 600.67 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
PubChem CID6477665
Molecular FormulaC33H36N4O7
Molecular Weight600.67 g/mol
Exact Mass600.26
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]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](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C33H36N4O7/c1-2-43-29(38)16-15-26(21-25-17-18-34-30(25)39)35-31(40)28(20-23-10-5-3-6-11-23)37-19-9-14-27(32(37)41)36-33(42)44-22-24-12-7-4-8-13-24/h3-16,19,25-26,28H,2,17-18,20-22H2,1H3,(H,34,39)(H,35,40)(H,36,42)/b16-15+/t25-,26+,28-/m0/s1
InChIKeyXSXKKZUTUJFKOW-UEFKSYSKSA-N
XLogP3.51
TPSA144.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.67
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]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-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate (CID 6477665) is ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]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](Cc1ccccc1)n1cccc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
The InChIKey is XSXKKZUTUJFKOW-UEFKSYSKSA-N. The full InChI is InChI=1S/C33H36N4O7/c1-2-43-29(38)16-15-26(21-25-17-18-34-30(25)39)35-31(40)28(20-23-10-5-3-6-11-23)37-19-9-14-27(32(37)41)36-33(42)44-22-24-12-7-4-8-13-24/h3-16,19,25-26,28H,2,17-18,20-22H2,1H3,(H,34,39)(H,35,40)(H,36,42)/b16-15+/t25-,26+,28-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate has a molecular weight of 600.67 g/mol, XLogP of 3.51, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate is sourced from PubChem (CID 6477665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).