[(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate

C41H55N3O8 — CID 6614058

IUPAC[(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate
SMILESC=CC[C@H](CC(=O)N1CCCC1)C(=O)O[C@@H](c1ccccc1)[C@H](COC)N(Cc1ccc(OCCO)cc1)C(=O)[C@H](CC=C)CC(=O)N1CCCC1
InChIInChI=1S/C41H55N3O8/c1-4-13-33(27-37(46)42-21-9-10-22-42)40(48)44(29-31-17-19-35(20-18-31)51-26-25-45)36(30-50-3)39(32-15-7-6-8-16-32)52-41(49)34(14-5-2)28-38(47)43-23-11-12-24-43/h4-8,15-20,33-34,36,39,45H,1-2,9-14,21-30H2,3H3/t33-,34-,36+,39+/m1/s1
InChIKeyATICHTXRUCJJPE-DDELVTFWSA-N
MW717.90 g/mol
LogP5.10
Rot. Bonds21

About [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate

[(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate (PubChem CID 6614058) has the molecular formula C41H55N3O8 and a molecular weight of 717.90 g/mol. Its IUPAC name is [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate.

Molecular Properties

Compound Name[(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate
PubChem CID6614058
Molecular FormulaC41H55N3O8
Molecular Weight717.90 g/mol
Exact Mass717.40
IUPAC Name[(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate
SMILESC=CC[C@H](CC(=O)N1CCCC1)C(=O)O[C@@H](c1ccccc1)[C@H](COC)N(Cc1ccc(OCCO)cc1)C(=O)[C@H](CC=C)CC(=O)N1CCCC1
InChIInChI=1S/C41H55N3O8/c1-4-13-33(27-37(46)42-21-9-10-22-42)40(48)44(29-31-17-19-35(20-18-31)51-26-25-45)36(30-50-3)39(32-15-7-6-8-16-32)52-41(49)34(14-5-2)28-38(47)43-23-11-12-24-43/h4-8,15-20,33-34,36,39,45H,1-2,9-14,21-30H2,3H3/t33-,34-,36+,39+/m1/s1
InChIKeyATICHTXRUCJJPE-DDELVTFWSA-N
XLogP5.10
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate?
The IUPAC name of [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate (CID 6614058) is [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate.
What is the SMILES notation for [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate?
The canonical SMILES for [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate is C=CC[C@H](CC(=O)N1CCCC1)C(=O)O[C@@H](c1ccccc1)[C@H](COC)N(Cc1ccc(OCCO)cc1)C(=O)[C@H](CC=C)CC(=O)N1CCCC1.
What is the InChIKey of [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate?
The InChIKey is ATICHTXRUCJJPE-DDELVTFWSA-N. The full InChI is InChI=1S/C41H55N3O8/c1-4-13-33(27-37(46)42-21-9-10-22-42)40(48)44(29-31-17-19-35(20-18-31)51-26-25-45)36(30-50-3)39(32-15-7-6-8-16-32)52-41(49)34(14-5-2)28-38(47)43-23-11-12-24-43/h4-8,15-20,33-34,36,39,45H,1-2,9-14,21-30H2,3H3/t33-,34-,36+,39+/m1/s1.
What are the key properties of [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate?
[(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate has a molecular weight of 717.90 g/mol, XLogP of 5.10, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[[4-(2-hydroxyethoxy)phenyl]methyl-[(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pent-4-enoate is sourced from PubChem (CID 6614058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).