N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide

C32H39N3O4S2 — CID 169232187

IUPACN-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESC=C(C)CC(C)(S)CSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3CCc3ccccc32)C1=O
InChIInChI=1S/C32H39N3O4S2/c1-22(2)19-32(3,40)21-41-27-18-30(38)34(31(27)39)17-15-28(36)33-16-14-29(37)35-20-25-10-5-4-8-23(25)12-13-24-9-6-7-11-26(24)35/h4-11,27,40H,1,12-21H2,2-3H3,(H,33,36)
InChIKeyZOCPXBUUUIKEBJ-UHFFFAOYSA-N
MW593.82 g/mol
LogP4.73
Rot. Bonds11

About N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide

N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide (PubChem CID 169232187) has the molecular formula C32H39N3O4S2 and a molecular weight of 593.82 g/mol. Its IUPAC name is N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide
PubChem CID169232187
Molecular FormulaC32H39N3O4S2
Molecular Weight593.82 g/mol
Exact Mass593.24
IUPAC NameN-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide
SMILESC=C(C)CC(C)(S)CSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3CCc3ccccc32)C1=O
InChIInChI=1S/C32H39N3O4S2/c1-22(2)19-32(3,40)21-41-27-18-30(38)34(31(27)39)17-15-28(36)33-16-14-29(37)35-20-25-10-5-4-8-23(25)12-13-24-9-6-7-11-26(24)35/h4-11,27,40H,1,12-21H2,2-3H3,(H,33,36)
InChIKeyZOCPXBUUUIKEBJ-UHFFFAOYSA-N
XLogP4.73
TPSA86.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.82
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[3-[[3-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethyl]-3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 176682037
CID 172597969
CID 172597969
1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-5-methyl-4-methylidenehexan-1-one
CID 175610033
6-[1-[3-[[3-[5-[2-[2-[2-[2-[2-[2-[amino-[(Z)-2-aminoprop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl methyl hydrogen phosphite;methanol
CID 177341796
6-[1-[3-[[3-[3-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid;6-[1-[3-[[3-[5-[4-(2-aminobutyl)phenyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexoxy-methylphosphinic acid
CID 160638879
N-[2-[2-[2-[2-(3-amino-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide
CID 166530668
2-chloro-1-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)ethanone
CID 125472514
3-(3-cyclopropyl-2,5-dioxopyrrolidin-1-yl)-N-(3-methylbut-3-enyl)propanamide
CID 172576806
4-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanamide
CID 129269689
3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(methylamino)ethyl]propanamide
CID 88983253
3-[3-(2-amino-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(3-ethoxy-3-methylbutyl)propanamide
CID 126672402
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265

Frequently Asked Questions

What is the IUPAC name of N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
The IUPAC name of N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide (CID 169232187) is N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
The canonical SMILES for N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide is C=C(C)CC(C)(S)CSC1CC(=O)N(CCC(=O)NCCC(=O)N2Cc3ccccc3CCc3ccccc32)C1=O.
What is the InChIKey of N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
The InChIKey is ZOCPXBUUUIKEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S2/c1-22(2)19-32(3,40)21-41-27-18-30(38)34(31(27)39)17-15-28(36)33-16-14-29(37)35-20-25-10-5-4-8-23(25)12-13-24-9-6-7-11-26(24)35/h4-11,27,40H,1,12-21H2,2-3H3,(H,33,36).
What are the key properties of N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide?
N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide has a molecular weight of 593.82 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(11,12-dihydro-6H-benzo[c][1]benzazocin-5-yl)-3-oxopropyl]-3-[3-(2,4-dimethyl-2-sulfanylpent-4-enyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]propanamide is sourced from PubChem (CID 169232187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).