(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C32H36N4O9 — CID 67550711

IUPAC(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(NC(=O)C(c3ccccc3)N(C)C)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C32H36N4O9/c1-13-15-11-12-16(34-31(44)22(35(2)3)14-9-7-6-8-10-14)24(37)18(15)25(38)19-17(13)26(39)21-23(36(4)5)27(40)20(30(33)43)29(42)32(21,45)28(19)41/h6-13,17,21-23,26,37-39,42,45H,1-5H3,(H2,33,43)(H,34,44)/t13?,17?,21?,22?,23-,26?,32?/m0/s1
InChIKeyNEDJXHSCVLOXPT-MWOCCCEKSA-N
MW620.66 g/mol
LogP0.74
Rot. Bonds6

About (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67550711) has the molecular formula C32H36N4O9 and a molecular weight of 620.66 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID67550711
Molecular FormulaC32H36N4O9
Molecular Weight620.66 g/mol
Exact Mass620.25
IUPAC Name(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC1c2ccc(NC(=O)C(c3ccccc3)N(C)C)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21
InChIInChI=1S/C32H36N4O9/c1-13-15-11-12-16(34-31(44)22(35(2)3)14-9-7-6-8-10-14)24(37)18(15)25(38)19-17(13)26(39)21-23(36(4)5)27(40)20(30(33)43)29(42)32(21,45)28(19)41/h6-13,17,21-23,26,37-39,42,45H,1-5H3,(H2,33,43)(H,34,44)/t13?,17?,21?,22?,23-,26?,32?/m0/s1
InChIKeyNEDJXHSCVLOXPT-MWOCCCEKSA-N
XLogP0.74
TPSA213.96 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.66
LogP ≤ 50.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4S)-9-(2-bromopropanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67706153
(4S,12aR)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550805
N-[9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamoyl bromide
CID 54719232
(4S)-9-[(2-bromo-3-hydroxypropanoyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550853
(4S)-5-[[(5R,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-4-amino-5-oxopentanoic acid
CID 146030464
(4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67550714
(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
CID 67550620
(4S,4aR,5aR,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(methylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741678
(4S)-9-[(2-chloroacetyl)amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 67550582
(4S,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-[[2-(methylamino)acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67551143
(4S,4aR,5S,6R,12aR)-4-(dimethylamino)-9-formamido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54724465
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-9-(naphthalen-1-ylcarbamothioylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54710809

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67550711) is (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC1c2ccc(NC(=O)C(c3ccccc3)N(C)C)c(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C21.
What is the InChIKey of (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is NEDJXHSCVLOXPT-MWOCCCEKSA-N. The full InChI is InChI=1S/C32H36N4O9/c1-13-15-11-12-16(34-31(44)22(35(2)3)14-9-7-6-8-10-14)24(37)18(15)25(38)19-17(13)26(39)21-23(36(4)5)27(40)20(30(33)43)29(42)32(21,45)28(19)41/h6-13,17,21-23,26,37-39,42,45H,1-5H3,(H2,33,43)(H,34,44)/t13?,17?,21?,22?,23-,26?,32?/m0/s1.
What are the key properties of (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 620.66 g/mol, XLogP of 0.74, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(dimethylamino)-9-[[2-(dimethylamino)-2-phenylacetyl]amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67550711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).