tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate

C30H33N3O9 — CID 54684151

IUPACtert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccn5C(=O)OC(C)(C)C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H33N3O9/c1-29(2,3)42-28(40)33-10-6-7-17(33)14-8-9-18(34)20-15(14)11-13-12-16-22(32(4)5)24(36)21(27(31)39)26(38)30(16,41)25(37)19(13)23(20)35/h6-10,13,16,22,34-35,38,41H,11-12H2,1-5H3,(H2,31,39)/t13-,16-,22-,30-/m0/s1
InChIKeyZSWWTQPQKICYDC-RSOPFNNPSA-N
MW579.61 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate

tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate (PubChem CID 54684151) has the molecular formula C30H33N3O9 and a molecular weight of 579.61 g/mol. Its IUPAC name is tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate
PubChem CID54684151
Molecular FormulaC30H33N3O9
Molecular Weight579.61 g/mol
Exact Mass579.22
IUPAC Nametert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccn5C(=O)OC(C)(C)C)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C30H33N3O9/c1-29(2,3)42-28(40)33-10-6-7-17(33)14-8-9-18(34)20-15(14)11-13-12-16-22(32(4)5)24(36)21(27(31)39)26(38)30(16,41)25(37)19(13)23(20)35/h6-10,13,16,22,34-35,38,41H,11-12H2,1-5H3,(H2,31,39)/t13-,16-,22-,30-/m0/s1
InChIKeyZSWWTQPQKICYDC-RSOPFNNPSA-N
XLogP2.22
TPSA192.62 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.61
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate (CID 54684151) is tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5cccn5C(=O)OC(C)(C)C)c4C[C@H]3C[C@@H]12.
What is the InChIKey of tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate?
The InChIKey is ZSWWTQPQKICYDC-RSOPFNNPSA-N. The full InChI is InChI=1S/C30H33N3O9/c1-29(2,3)42-28(40)33-10-6-7-17(33)14-8-9-18(34)20-15(14)11-13-12-16-22(32(4)5)24(36)21(27(31)39)26(38)30(16,41)25(37)19(13)23(20)35/h6-10,13,16,22,34-35,38,41H,11-12H2,1-5H3,(H2,31,39)/t13-,16-,22-,30-/m0/s1.
What are the key properties of tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate?
tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate has a molecular weight of 579.61 g/mol, XLogP of 2.22, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(6aR,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 54684151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).