(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C28H33N5O7 — CID 59995451

IUPAC(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCCCCCC(=O)c1ccc(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C#N)C(=O)C1=C2O
InChIInChI=1S/C28H33N5O7/c1-4-5-6-7-15(34)13-8-9-16(35)17-14(13)10-26(31)11-28(32)22(33(2)3)21(37)18(25(30)40)23(38)27(28,12-29)24(39)19(26)20(17)36/h8-9,22,35-36,38H,4-7,10-11,31-32H2,1-3H3,(H2,30,40)/t22-,26-,27+,28-/m1/s1
InChIKeyNAMMOOKWUDDFSK-HLJLCZKJSA-N
MW551.60 g/mol
LogP0.67
Rot. Bonds7

About (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 59995451) has the molecular formula C28H33N5O7 and a molecular weight of 551.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
PubChem CID59995451
Molecular FormulaC28H33N5O7
Molecular Weight551.60 g/mol
Exact Mass551.24
IUPAC Name(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
SMILESCCCCCC(=O)c1ccc(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C#N)C(=O)C1=C2O
InChIInChI=1S/C28H33N5O7/c1-4-5-6-7-15(34)13-8-9-16(35)17-14(13)10-26(31)11-28(32)22(33(2)3)21(37)18(25(30)40)23(38)27(28,12-29)24(39)19(26)20(17)36/h8-9,22,35-36,38H,4-7,10-11,31-32H2,1-3H3,(H2,30,40)/t22-,26-,27+,28-/m1/s1
InChIKeyNAMMOOKWUDDFSK-HLJLCZKJSA-N
XLogP0.67
TPSA234.06 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 50.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(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-(dimethylamino)-1,10,11-trihydroxy-7-(5-methylthiophen-2-yl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995458
(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-12a-cyano-4,7-bis(dimethylamino)-9-hex-1-ynyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995074
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-7-[(Z)-3-(2,3-dimethoxyphenyl)prop-1-enyl]-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995354
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-7-[4-[(pyridin-3-ylamino)methyl]phenyl]-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995130
(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
(4S,4aS,5aR,12aR)-4a,5a-diamino-9-[2-(4-aminophenyl)ethynyl]-12a-cyano-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
CID 59995291
methyl 3-[(5aR,6aS,7S,10aR)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1,10,12-trihydroxy-8,11-dioxo-6,7-dihydro-5H-tetracen-2-yl]prop-2-ynoate
CID 59995088
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 59995451) is (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CCCCCC(=O)c1ccc(O)c2c1C[C@@]1(N)C[C@@]3(N)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(C#N)C(=O)C1=C2O.
What is the InChIKey of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
The InChIKey is NAMMOOKWUDDFSK-HLJLCZKJSA-N. The full InChI is InChI=1S/C28H33N5O7/c1-4-5-6-7-15(34)13-8-9-16(35)17-14(13)10-26(31)11-28(32)22(33(2)3)21(37)18(25(30)40)23(38)27(28,12-29)24(39)19(26)20(17)36/h8-9,22,35-36,38H,4-7,10-11,31-32H2,1-3H3,(H2,30,40)/t22-,26-,27+,28-/m1/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 551.60 g/mol, XLogP of 0.67, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-hexanoyl-1,10,11-trihydroxy-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59995451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).