4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide

C31H29N3O5S3 — CID 143761162

IUPAC4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide
SMILESC=C(C)C(=O)NCCCNC(=O)c1ccc(N(C)Sc2cc(O)c3ccc4c(SO)cc(SO)c5ccc2c3c45)cc1
InChIInChI=1S/C31H29N3O5S3/c1-17(2)30(36)32-13-4-14-33-31(37)18-5-7-19(8-6-18)34(3)40-25-15-24(35)20-9-10-22-26(41-38)16-27(42-39)23-12-11-21(25)28(20)29(22)23/h5-12,15-16,35,38-39H,1,4,13-14H2,2-3H3,(H,32,36)(H,33,37)
InChIKeyUEGDTHCOJCYWLU-UHFFFAOYSA-N
MW619.79 g/mol
LogP7.38
Rot. Bonds11

About 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide

4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide (PubChem CID 143761162) has the molecular formula C31H29N3O5S3 and a molecular weight of 619.79 g/mol. Its IUPAC name is 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide.

Molecular Properties

Compound Name4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide
PubChem CID143761162
Molecular FormulaC31H29N3O5S3
Molecular Weight619.79 g/mol
Exact Mass619.13
IUPAC Name4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide
SMILESC=C(C)C(=O)NCCCNC(=O)c1ccc(N(C)Sc2cc(O)c3ccc4c(SO)cc(SO)c5ccc2c3c45)cc1
InChIInChI=1S/C31H29N3O5S3/c1-17(2)30(36)32-13-4-14-33-31(37)18-5-7-19(8-6-18)34(3)40-25-15-24(35)20-9-10-22-26(41-38)16-27(42-39)23-12-11-21(25)28(20)29(22)23/h5-12,15-16,35,38-39H,1,4,13-14H2,2-3H3,(H,32,36)(H,33,37)
InChIKeyUEGDTHCOJCYWLU-UHFFFAOYSA-N
XLogP7.38
TPSA122.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 57.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-6-[methyl-[4-[3-(2-methylprop-2-enoylamino)propylcarbamoyl]phenyl]sulfamoyl]-3-methylsulfonylpyrene-1-sulfinate
CID 173380324
2-[[3,6-bis[[1-carboxy-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoic acid
CID 24992158
trisodium;2-[[3,6-bis[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-8-hydroxypyren-1-yl]sulfonylamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 24992157
4-(azidomethyl)-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide
CID 102482741
trisodium;2-[[8-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]amino]peroxysulfanyl-3-[[1-carboxylato-5-(2-methylprop-2-enoylamino)pentyl]sulfamoyl]-6-hydroxypyren-1-yl]sulfanylperoxyamino]-6-(2-methylprop-2-enoylamino)hexanoate
CID 59773660
4-(dimethylamino)-N-(4-hydroxypentyl)benzamide
CID 107329726
4-chloro-1-hydroxy-5-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]naphthalene-2-carboxamide
CID 21350487
3,4-dimethoxy-N-[2-(2-methylprop-2-enoylamino)ethyl]benzamide
CID 108935164
N-[4-(dimethylamino)-4-phenylbutyl]-2-methylprop-2-enamide
CID 87329807
4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 3978888
4-(dimethylamino)-N-pentylbenzamide
CID 21064504
2-methyl-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 154634175

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide?
The IUPAC name of 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide (CID 143761162) is 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide.
What is the SMILES notation for 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide?
The canonical SMILES for 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide is C=C(C)C(=O)NCCCNC(=O)c1ccc(N(C)Sc2cc(O)c3ccc4c(SO)cc(SO)c5ccc2c3c45)cc1.
What is the InChIKey of 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide?
The InChIKey is UEGDTHCOJCYWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O5S3/c1-17(2)30(36)32-13-4-14-33-31(37)18-5-7-19(8-6-18)34(3)40-25-15-24(35)20-9-10-22-26(41-38)16-27(42-39)23-12-11-21(25)28(20)29(22)23/h5-12,15-16,35,38-39H,1,4,13-14H2,2-3H3,(H,32,36)(H,33,37).
What are the key properties of 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide?
4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide has a molecular weight of 619.79 g/mol, XLogP of 7.38, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxy-6,8-bis(hydroxysulfanyl)pyren-1-yl]sulfanyl-methylamino]-N-[3-(2-methylprop-2-enoylamino)propyl]benzamide is sourced from PubChem (CID 143761162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).