(4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide

C33H41FN4O5 — CID 71104309

IUPAC(4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CC(C)(N)Cc2ccccc2F)c(O)c2c1CC1CC3C(CC(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C33H41FN4O5/c1-33(36,14-16-8-6-7-9-23(16)34)15-18-12-24(37(2)3)21-11-17-10-19-20(29(40)25(17)31(42)26(21)28(18)39)13-22(32(35)43)30(41)27(19)38(4)5/h6-9,12,17,19-20,27,39,41-42H,10-11,13-15,36H2,1-5H3,(H2,35,43)/t17?,19?,20?,27-,33?/m0/s1
InChIKeyVJMULXNISMEOGN-PIFRNSFESA-N
MW592.71 g/mol
LogP3.38
Rot. Bonds7

About (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide

(4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide (PubChem CID 71104309) has the molecular formula C33H41FN4O5 and a molecular weight of 592.71 g/mol. Its IUPAC name is (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
PubChem CID71104309
Molecular FormulaC33H41FN4O5
Molecular Weight592.71 g/mol
Exact Mass592.31
IUPAC Name(4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
SMILESCN(C)c1cc(CC(C)(N)Cc2ccccc2F)c(O)c2c1CC1CC3C(CC(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O
InChIInChI=1S/C33H41FN4O5/c1-33(36,14-16-8-6-7-9-23(16)34)15-18-12-24(37(2)3)21-11-17-10-19-20(29(40)25(17)31(42)26(21)28(18)39)13-22(32(35)43)30(41)27(19)38(4)5/h6-9,12,17,19-20,27,39,41-42H,10-11,13-15,36H2,1-5H3,(H2,35,43)/t17?,19?,20?,27-,33?/m0/s1
InChIKeyVJMULXNISMEOGN-PIFRNSFESA-N
XLogP3.38
TPSA153.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.71
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

9-(2-amino-2-methyl-3-phenylpropyl)-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 71104245
(4S)-9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-4-(dimethylamino)-3,10,11-trihydroxy-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide
CID 71104141
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[3-(2-fluorophenyl)propyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 147439614
S-phenyl N-[(7S)-9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracen-2-yl]carbamothioate
CID 88960466
(4S)-9-amino-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 154504886
4,7-bis(dimethylamino)-3,10,11-trihydroxy-9-methyl-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 147551599
4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-9-(phenylcarbamoylamino)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 77492988
(4S)-9-(2-amino-2-methylpent-4-enyl)-4-(dimethylamino)-1,3,10,11-tetrahydroxy-1-methyl-12-oxo-7-propan-2-yl-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 89278681
9-carbamoyl-4,7-bis(dimethylamino)-1,8,12-trihydroxy-10,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-2-carboxylic acid
CID 77469106
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
4,7-bis(dimethylamino)-9-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146914663

Frequently Asked Questions

What is the IUPAC name of (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
The IUPAC name of (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide (CID 71104309) is (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide.
What is the SMILES notation for (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
The canonical SMILES for (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide is CN(C)c1cc(CC(C)(N)Cc2ccccc2F)c(O)c2c1CC1CC3C(CC(C(N)=O)=C(O)[C@H]3N(C)C)C(=O)C1=C2O.
What is the InChIKey of (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
The InChIKey is VJMULXNISMEOGN-PIFRNSFESA-N. The full InChI is InChI=1S/C33H41FN4O5/c1-33(36,14-16-8-6-7-9-23(16)34)15-18-12-24(37(2)3)21-11-17-10-19-20(29(40)25(17)31(42)26(21)28(18)39)13-22(32(35)43)30(41)27(19)38(4)5/h6-9,12,17,19-20,27,39,41-42H,10-11,13-15,36H2,1-5H3,(H2,35,43)/t17?,19?,20?,27-,33?/m0/s1.
What are the key properties of (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide?
(4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide has a molecular weight of 592.71 g/mol, XLogP of 3.38, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-[2-amino-3-(2-fluorophenyl)-2-methylpropyl]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-12-oxo-4,4a,5,5a,6,12a-hexahydro-1H-tetracene-2-carboxamide is sourced from PubChem (CID 71104309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).