(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide

C32H31N7O7S — CID 59995492

IUPAC(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(ccc(Nc5ccc(-c6ccccc6)s5)c4O)[C@H](N)[C@@]3(N)[C@H](O)[C@@]12N
InChIInChI=1S/C32H31N7O7S/c1-39(2)25-23(42)19(28(35)45)26(43)30(12-33)27(44)20-22(41)18-14(24(34)31(20,36)29(46)32(25,30)37)8-9-15(21(18)40)38-17-11-10-16(47-17)13-6-4-3-5-7-13/h3-11,24-25,29,38,40-41,43,46H,34,36-37H2,1-2H3,(H2,35,45)/t24-,25+,29-,30-,31+,32-/m0/s1
InChIKeyDEDWHUXFQVAZBT-HHEUVIPPSA-N
MW657.71 g/mol
LogP0.81
Rot. Bonds5

About (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995492) has the molecular formula C32H31N7O7S and a molecular weight of 657.71 g/mol. Its IUPAC name is (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995492
Molecular FormulaC32H31N7O7S
Molecular Weight657.71 g/mol
Exact Mass657.20
IUPAC Name(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(ccc(Nc5ccc(-c6ccccc6)s5)c4O)[C@H](N)[C@@]3(N)[C@H](O)[C@@]12N
InChIInChI=1S/C32H31N7O7S/c1-39(2)25-23(42)19(28(35)45)26(43)30(12-33)27(44)20-22(41)18-14(24(34)31(20,36)29(46)32(25,30)37)8-9-15(21(18)40)38-17-11-10-16(47-17)13-6-4-3-5-7-13/h3-11,24-25,29,38,40-41,43,46H,34,36-37H2,1-2H3,(H2,35,45)/t24-,25+,29-,30-,31+,32-/m0/s1
InChIKeyDEDWHUXFQVAZBT-HHEUVIPPSA-N
XLogP0.81
TPSA275.27 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 50.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

ethyl 2-[[(5S,5aR,6S,6aS,7S,10aR)-5,5a,6a-triamino-9-carbamoyl-10a-cyano-7-(dimethylamino)-1,6,10,12-tetrahydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]amino]pentanoate
CID 59995364
(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-9-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995247
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995458
(4S,4aR,5S,5aS,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-5-(3-morpholin-4-ylpropanoylamino)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995215
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-(methanesulfonamido)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995062
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethylamino)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995192
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(5-phenyl-1,3-thiazol-2-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54684375
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-(furan-3-yl)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995188
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-(benzamidomethyl)-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995455
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-7-[3-(morpholin-4-ylmethyl)phenyl]-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995164
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-9-fluoro-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995175
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-9-(2-phenylethyl)-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995208

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995492) is (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(C#N)C(=O)C3=C(O)c4c(ccc(Nc5ccc(-c6ccccc6)s5)c4O)[C@H](N)[C@@]3(N)[C@H](O)[C@@]12N.
What is the InChIKey of (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is DEDWHUXFQVAZBT-HHEUVIPPSA-N. The full InChI is InChI=1S/C32H31N7O7S/c1-39(2)25-23(42)19(28(35)45)26(43)30(12-33)27(44)20-22(41)18-14(24(34)31(20,36)29(46)32(25,30)37)8-9-15(21(18)40)38-17-11-10-16(47-17)13-6-4-3-5-7-13/h3-11,24-25,29,38,40-41,43,46H,34,36-37H2,1-2H3,(H2,35,45)/t24-,25+,29-,30-,31+,32-/m0/s1.
What are the key properties of (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 657.71 g/mol, XLogP of 0.81, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5S,5aR,6S,12aR)-4a,5a,6-triamino-12a-cyano-4-(dimethylamino)-1,5,10,11-tetrahydroxy-3,12-dioxo-9-[(5-phenylthiophen-2-yl)amino]-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).