2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid

C33H41N3O8S2 — CID 87985515

IUPAC2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCc1c(C)c(C(CCC(=O)NCC(C)(C)SN=O)C(=O)O)c(C)c2c1OC(C)CC2COc1cccc(CC2SC(=O)NC2=O)c1
InChIInChI=1S/C33H41N3O8S2/c1-17-12-22(15-43-23-9-7-8-21(13-23)14-25-30(38)35-32(41)45-25)28-20(4)27(18(2)19(3)29(28)44-17)24(31(39)40)10-11-26(37)34-16-33(5,6)46-36-42/h7-9,13,17,22,24-25H,10-12,14-16H2,1-6H3,(H,34,37)(H,39,40)(H,35,38,41)
InChIKeyOKPYQLVAOUYMAE-UHFFFAOYSA-N
MW671.84 g/mol
LogP6.10
Rot. Bonds14

About 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid

2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid (PubChem CID 87985515) has the molecular formula C33H41N3O8S2 and a molecular weight of 671.84 g/mol. Its IUPAC name is 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid
PubChem CID87985515
Molecular FormulaC33H41N3O8S2
Molecular Weight671.84 g/mol
Exact Mass671.23
IUPAC Name2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid
SMILESCc1c(C)c(C(CCC(=O)NCC(C)(C)SN=O)C(=O)O)c(C)c2c1OC(C)CC2COc1cccc(CC2SC(=O)NC2=O)c1
InChIInChI=1S/C33H41N3O8S2/c1-17-12-22(15-43-23-9-7-8-21(13-23)14-25-30(38)35-32(41)45-25)28-20(4)27(18(2)19(3)29(28)44-17)24(31(39)40)10-11-26(37)34-16-33(5,6)46-36-42/h7-9,13,17,22,24-25H,10-12,14-16H2,1-6H3,(H,34,37)(H,39,40)(H,35,38,41)
InChIKeyOKPYQLVAOUYMAE-UHFFFAOYSA-N
XLogP6.10
TPSA160.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.84
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid?
The IUPAC name of 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid (CID 87985515) is 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid is Cc1c(C)c(C(CCC(=O)NCC(C)(C)SN=O)C(=O)O)c(C)c2c1OC(C)CC2COc1cccc(CC2SC(=O)NC2=O)c1.
What is the InChIKey of 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid?
The InChIKey is OKPYQLVAOUYMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O8S2/c1-17-12-22(15-43-23-9-7-8-21(13-23)14-25-30(38)35-32(41)45-25)28-20(4)27(18(2)19(3)29(28)44-17)24(31(39)40)10-11-26(37)34-16-33(5,6)46-36-42/h7-9,13,17,22,24-25H,10-12,14-16H2,1-6H3,(H,34,37)(H,39,40)(H,35,38,41).
What are the key properties of 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid?
2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid has a molecular weight of 671.84 g/mol, XLogP of 6.10, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromen-6-yl]-5-[(2-methyl-2-nitrososulfanylpropyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 87985515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).