2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid

C33H32N4O9S — CID 10168586

IUPAC2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1)C(=O)O
InChIInChI=1S/C33H32N4O9S/c38-28(35-24(33(44)45)14-15-29(39)40)5-1-2-16-46-23-12-8-21(9-13-23)19-26-31(42)36-25(30(41)37-26)18-20-6-10-22(11-7-20)34-32(43)27-4-3-17-47-27/h3-4,6-13,17-19,24H,1-2,5,14-16H2,(H,34,43)(H,35,38)(H,36,42)(H,37,41)(H,39,40)(H,44,45)/b25-18-,26-19-
InChIKeyVOUGGVXNQRNJFZ-HSLKWFPPSA-N
MW660.71 g/mol
LogP2.02
Rot. Bonds15

About 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid

2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid (PubChem CID 10168586) has the molecular formula C33H32N4O9S and a molecular weight of 660.71 g/mol. Its IUPAC name is 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid
PubChem CID10168586
Molecular FormulaC33H32N4O9S
Molecular Weight660.71 g/mol
Exact Mass660.19
IUPAC Name2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)CCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1)C(=O)O
InChIInChI=1S/C33H32N4O9S/c38-28(35-24(33(44)45)14-15-29(39)40)5-1-2-16-46-23-12-8-21(9-13-23)19-26-31(42)36-25(30(41)37-26)18-20-6-10-22(11-7-20)34-32(43)27-4-3-17-47-27/h3-4,6-13,17-19,24H,1-2,5,14-16H2,(H,34,43)(H,35,38)(H,36,42)(H,37,41)(H,39,40)(H,44,45)/b25-18-,26-19-
InChIKeyVOUGGVXNQRNJFZ-HSLKWFPPSA-N
XLogP2.02
TPSA207.75 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 52.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid?
The IUPAC name of 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid (CID 10168586) is 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid?
The canonical SMILES for 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)CCCCOc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(NC(=O)c4cccs4)cc3)[nH]c2=O)cc1)C(=O)O.
What is the InChIKey of 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid?
The InChIKey is VOUGGVXNQRNJFZ-HSLKWFPPSA-N. The full InChI is InChI=1S/C33H32N4O9S/c38-28(35-24(33(44)45)14-15-29(39)40)5-1-2-16-46-23-12-8-21(9-13-23)19-26-31(42)36-25(30(41)37-26)18-20-6-10-22(11-7-20)34-32(43)27-4-3-17-47-27/h3-4,6-13,17-19,24H,1-2,5,14-16H2,(H,34,43)(H,35,38)(H,36,42)(H,37,41)(H,39,40)(H,44,45)/b25-18-,26-19-.
What are the key properties of 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid?
2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid has a molecular weight of 660.71 g/mol, XLogP of 2.02, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(Z)-[(5Z)-3,6-dioxo-5-[[4-(thiophene-2-carbonylamino)phenyl]methylidene]piperazin-2-ylidene]methyl]phenoxy]pentanoylamino]pentanedioic acid is sourced from PubChem (CID 10168586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).