N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide

C36H44FN3O8 — CID 90872023

IUPACN-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)c(CNC(=O)C5CCCN5)cc(-c5ccc(F)cc5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C36H44FN3O8/c1-16(2)25-29(43)24(32(38)46)30(44)36(48)31(45)26-28(42)23-21(13-34(26,3)15-35(25,36)4)20(17-7-9-19(37)10-8-17)12-18(27(23)41)14-40-33(47)22-6-5-11-39-22/h7-10,12,16,22,24-26,29,31,39,41,43,45,48H,5-6,11,13-15H2,1-4H3,(H2,38,46)(H,40,47)/t22?,24-,25+,26-,29?,31?,34-,35-,36+/m1/s1
InChIKeyIACFJBVWVFLSPZ-WJSZEBGFSA-N
MW665.76 g/mol
LogP1.75
Rot. Bonds6

About N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide

N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 90872023) has the molecular formula C36H44FN3O8 and a molecular weight of 665.76 g/mol. Its IUPAC name is N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID90872023
Molecular FormulaC36H44FN3O8
Molecular Weight665.76 g/mol
Exact Mass665.31
IUPAC NameN-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)c(CNC(=O)C5CCCN5)cc(-c5ccc(F)cc5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C36H44FN3O8/c1-16(2)25-29(43)24(32(38)46)30(44)36(48)31(45)26-28(42)23-21(13-34(26,3)15-35(25,36)4)20(17-7-9-19(37)10-8-17)12-18(27(23)41)14-40-33(47)22-6-5-11-39-22/h7-10,12,16,22,24-26,29,31,39,41,43,45,48H,5-6,11,13-15H2,1-4H3,(H2,38,46)(H,40,47)/t22?,24-,25+,26-,29?,31?,34-,35-,36+/m1/s1
InChIKeyIACFJBVWVFLSPZ-WJSZEBGFSA-N
XLogP1.75
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 51.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R,4aR,5aR,11aS,12aR)-9-amino-7-ethyl-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90821730
2-methylpropyl N-[[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]methyl]carbamate
CID 91184415
(4R,4aR,5aR,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-7-[4-[(propan-2-ylamino)methyl]naphthalen-1-yl]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 163795051
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-7-[4-[[(3-oxocyclohexa-1,5-dien-1-yl)methylamino]methyl]phenyl]-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90897007
(2R,4R,4aR,5aR,11aS,12aR)-7-(3-formyl-4-methoxyphenyl)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 90984542
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4,7-di(propan-2-yl)-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
CID 91545408
N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 60737551
N-[(2,5-difluorophenyl)methyl]piperidine-2-carboxamide
CID 63795889
N-[[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,8,10a,12-tetrahydroxy-10,11-dioxo-5a,6,6a,7,8,9-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide
CID 134185033
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
(2R)-N-[1-(2,5-difluorophenyl)ethyl]piperidine-2-carboxamide
CID 103808929
N-[[(5aR,6aS,10aR)-9-carbamoyl-1,10a,12-trihydroxy-8,10,11-trioxo-4-(4-oxocyclohexa-1,5-dien-1-yl)-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide
CID 91328574

Frequently Asked Questions

What is the IUPAC name of N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide (CID 90872023) is N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)c(CNC(=O)C5CCCN5)cc(-c5ccc(F)cc5)c4C[C@]3(C)C[C@]12C.
What is the InChIKey of N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is IACFJBVWVFLSPZ-WJSZEBGFSA-N. The full InChI is InChI=1S/C36H44FN3O8/c1-16(2)25-29(43)24(32(38)46)30(44)36(48)31(45)26-28(42)23-21(13-34(26,3)15-35(25,36)4)20(17-7-9-19(37)10-8-17)12-18(27(23)41)14-40-33(47)22-6-5-11-39-22/h7-10,12,16,22,24-26,29,31,39,41,43,45,48H,5-6,11,13-15H2,1-4H3,(H2,38,46)(H,40,47)/t22?,24-,25+,26-,29?,31?,34-,35-,36+/m1/s1.
What are the key properties of N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide?
N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 665.76 g/mol, XLogP of 1.75, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-4-(4-fluorophenyl)-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90872023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).