2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid

C44H53N3O8S2 — CID 87985466

IUPAC2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid
SMILESCc1c(C)c(C(C(=O)O)C2(CC(=O)N(Cc3ccccc3)CC(C)(C)SN=O)CCCC2)c(C)c2c1OC(C)CC2COc1cccc(CC2SC(=O)NC2=O)c1
InChIInChI=1S/C44H53N3O8S2/c1-26-19-32(24-54-33-16-12-15-31(20-33)21-34-40(49)45-42(52)56-34)37-29(4)36(27(2)28(3)39(37)55-26)38(41(50)51)44(17-10-11-18-44)22-35(48)47(25-43(5,6)57-46-53)23-30-13-8-7-9-14-30/h7-9,12-16,20,26,32,34,38H,10-11,17-19,21-25H2,1-6H3,(H,50,51)(H,45,49,52)
InChIKeyPVJWJINHOVKTTC-UHFFFAOYSA-N
MW816.06 g/mol
LogP9.18
Rot. Bonds16

About 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid

2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid (PubChem CID 87985466) has the molecular formula C44H53N3O8S2 and a molecular weight of 816.06 g/mol. Its IUPAC name is 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid
PubChem CID87985466
Molecular FormulaC44H53N3O8S2
Molecular Weight816.06 g/mol
Exact Mass815.33
IUPAC Name2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid
SMILESCc1c(C)c(C(C(=O)O)C2(CC(=O)N(Cc3ccccc3)CC(C)(C)SN=O)CCCC2)c(C)c2c1OC(C)CC2COc1cccc(CC2SC(=O)NC2=O)c1
InChIInChI=1S/C44H53N3O8S2/c1-26-19-32(24-54-33-16-12-15-31(20-33)21-34-40(49)45-42(52)56-34)37-29(4)36(27(2)28(3)39(37)55-26)38(41(50)51)44(17-10-11-18-44)22-35(48)47(25-43(5,6)57-46-53)23-30-13-8-7-9-14-30/h7-9,12-16,20,26,32,34,38H,10-11,17-19,21-25H2,1-6H3,(H,50,51)(H,45,49,52)
InChIKeyPVJWJINHOVKTTC-UHFFFAOYSA-N
XLogP9.18
TPSA151.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 59.18
H-Bond Donors ≤ 52
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-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid?
The IUPAC name of 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid (CID 87985466) is 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid.
What is the SMILES notation for 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid?
The canonical SMILES for 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid is Cc1c(C)c(C(C(=O)O)C2(CC(=O)N(Cc3ccccc3)CC(C)(C)SN=O)CCCC2)c(C)c2c1OC(C)CC2COc1cccc(CC2SC(=O)NC2=O)c1.
What is the InChIKey of 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid?
The InChIKey is PVJWJINHOVKTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53N3O8S2/c1-26-19-32(24-54-33-16-12-15-31(20-33)21-34-40(49)45-42(52)56-34)37-29(4)36(27(2)28(3)39(37)55-26)38(41(50)51)44(17-10-11-18-44)22-35(48)47(25-43(5,6)57-46-53)23-30-13-8-7-9-14-30/h7-9,12-16,20,26,32,34,38H,10-11,17-19,21-25H2,1-6H3,(H,50,51)(H,45,49,52).
What are the key properties of 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid?
2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid has a molecular weight of 816.06 g/mol, XLogP of 9.18, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[benzyl-(2-methyl-2-nitrososulfanylpropyl)amino]-2-oxoethyl]cyclopentyl]-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]acetic acid is sourced from PubChem (CID 87985466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).