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

C31H31N3O9 — CID 91328574

IUPACN-[[(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
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(C5=CCC(=O)C=C5)cc(CNC(=O)C5CCCN5)c(O)c4C(O)=C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C31H31N3O9/c32-29(41)24-21(36)11-16-8-14-9-19-18(13-3-5-17(35)6-4-13)10-15(12-34-30(42)20-2-1-7-33-20)25(37)23(19)26(38)22(14)27(39)31(16,43)28(24)40/h3-5,10,14,16,20,24,33,37-38,43H,1-2,6-9,11-12H2,(H2,32,41)(H,34,42)/t14-,16+,20?,24?,31+/m1/s1
InChIKeyHTBXQODTPMOHHE-ZOMXHANCSA-N
MW589.60 g/mol
LogP0.08
Rot. Bonds5

About 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

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 (PubChem CID 91328574) has the molecular formula C31H31N3O9 and a molecular weight of 589.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID91328574
Molecular FormulaC31H31N3O9
Molecular Weight589.60 g/mol
Exact Mass589.21
IUPAC NameN-[[(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
SMILESNC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(C5=CCC(=O)C=C5)cc(CNC(=O)C5CCCN5)c(O)c4C(O)=C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C31H31N3O9/c32-29(41)24-21(36)11-16-8-14-9-19-18(13-3-5-17(35)6-4-13)10-15(12-34-30(42)20-2-1-7-33-20)25(37)23(19)26(38)22(14)27(39)31(16,43)28(24)40/h3-5,10,14,16,20,24,33,37-38,43H,1-2,6-9,11-12H2,(H2,32,41)(H,34,42)/t14-,16+,20?,24?,31+/m1/s1
InChIKeyHTBXQODTPMOHHE-ZOMXHANCSA-N
XLogP0.08
TPSA213.19 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.60
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-[[(5aR,6aS,10aS)-9-carbamoyl-4-(4-fluorophenyl)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl]oxolane-2-carboxamide
CID 91381307
9-(acetamidomethyl)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722901
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900
(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]pyrrolidine-2-carboxamide
CID 56950150
9-(cyclohexylsulfanylmethyl)-3,10,11,12a-tetrahydroxy-7-iodo-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184949
N-[[9-carbamoyl-7-(dimethylamino)-4-(4-fluorophenyl)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]oxolane-2-carboxamide
CID 54699282
(4aS,5aR,12aS)-9-[[(1-aminocyclopropanecarbonyl)amino]methyl]-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90981530
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-9-[(2-methylpropylamino)methyl]-3,12-dioxo-7-pyridin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 135974528
(4aS,5aR,12aR)-9-[(2,2-difluoroethylamino)methyl]-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648086
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,2,3,6-tetrahydropyridin-4-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229552
(4aS,5aR,12aR)-7-(dimethylamino)-3,10,11,12a-tetrahydroxy-9-[[(2-methoxyphenyl)methylamino]methyl]-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide
CID 134184947

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4c(C5=CCC(=O)C=C5)cc(CNC(=O)C5CCCN5)c(O)c4C(O)=C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of 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?
The InChIKey is HTBXQODTPMOHHE-ZOMXHANCSA-N. The full InChI is InChI=1S/C31H31N3O9/c32-29(41)24-21(36)11-16-8-14-9-19-18(13-3-5-17(35)6-4-13)10-15(12-34-30(42)20-2-1-7-33-20)25(37)23(19)26(38)22(14)27(39)31(16,43)28(24)40/h3-5,10,14,16,20,24,33,37-38,43H,1-2,6-9,11-12H2,(H2,32,41)(H,34,42)/t14-,16+,20?,24?,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 589.60 g/mol, XLogP of 0.08, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91328574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).