N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide

C32H37N5O5S3 — CID 121406168

IUPACN-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)CCCCC3SCC4CC(=O)NC43)o2)C1=O
InChIInChI=1S/C32H37N5O5S3/c1-19(2)37-30(40)25(44-32(37)41)17-21-12-13-28(42-21)45-31-34-22-8-3-4-9-23(22)36(31)15-7-14-33-26(38)11-6-5-10-24-29-20(18-43-24)16-27(39)35-29/h3-4,8-9,12-13,17,19-20,24,29H,5-7,10-11,14-16,18H2,1-2H3,(H,33,38)(H,35,39)/b25-17-
InChIKeyLNPKHXKUEWSYJW-UQQQWYQISA-N
MW667.88 g/mol
LogP5.91
Rot. Bonds13

About N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide

N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide (PubChem CID 121406168) has the molecular formula C32H37N5O5S3 and a molecular weight of 667.88 g/mol. Its IUPAC name is N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide.

Molecular Properties

Compound NameN-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide
PubChem CID121406168
Molecular FormulaC32H37N5O5S3
Molecular Weight667.88 g/mol
Exact Mass667.20
IUPAC NameN-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide
SMILESCC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)CCCCC3SCC4CC(=O)NC43)o2)C1=O
InChIInChI=1S/C32H37N5O5S3/c1-19(2)37-30(40)25(44-32(37)41)17-21-12-13-28(42-21)45-31-34-22-8-3-4-9-23(22)36(31)15-7-14-33-26(38)11-6-5-10-24-29-20(18-43-24)16-27(39)35-29/h3-4,8-9,12-13,17,19-20,24,29H,5-7,10-11,14-16,18H2,1-2H3,(H,33,38)(H,35,39)/b25-17-
InChIKeyLNPKHXKUEWSYJW-UQQQWYQISA-N
XLogP5.91
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.88
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide?
The IUPAC name of N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide (CID 121406168) is N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide.
What is the SMILES notation for N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide?
The canonical SMILES for N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide is CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4n3CCCNC(=O)CCCCC3SCC4CC(=O)NC43)o2)C1=O.
What is the InChIKey of N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide?
The InChIKey is LNPKHXKUEWSYJW-UQQQWYQISA-N. The full InChI is InChI=1S/C32H37N5O5S3/c1-19(2)37-30(40)25(44-32(37)41)17-21-12-13-28(42-21)45-31-34-22-8-3-4-9-23(22)36(31)15-7-14-33-26(38)11-6-5-10-24-29-20(18-43-24)16-27(39)35-29/h3-4,8-9,12-13,17,19-20,24,29H,5-7,10-11,14-16,18H2,1-2H3,(H,33,38)(H,35,39)/b25-17-.
What are the key properties of N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide?
N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide has a molecular weight of 667.88 g/mol, XLogP of 5.91, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[5-[(Z)-(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]sulfanylbenzimidazol-1-yl]propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-6-yl)pentanamide is sourced from PubChem (CID 121406168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).