ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate

C32H39N5O9S — CID 91384441

IUPACethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(C)C[C@]2(C)C3)n1
InChIInChI=1S/C32H39N5O9S/c1-8-46-28(44)16-12-47-29(35-16)34-11-14-9-17(36(4)5)15-10-30(2)13-31(3)24(37(6)7)23(40)19(27(33)43)25(41)32(31,45)26(42)20(30)22(39)18(15)21(14)38/h9,12,19-20,24,38,45H,8,10-11,13H2,1-7H3,(H2,33,43)(H,34,35)/t19?,20?,24-,30+,31+,32-/m1/s1
InChIKeyYJKWFFMIBBNPIC-SHJDPMMKSA-N
MW669.76 g/mol
LogP0.96
Rot. Bonds8

About ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate (PubChem CID 91384441) has the molecular formula C32H39N5O9S and a molecular weight of 669.76 g/mol. Its IUPAC name is ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate
PubChem CID91384441
Molecular FormulaC32H39N5O9S
Molecular Weight669.76 g/mol
Exact Mass669.25
IUPAC Nameethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NCc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(C)C[C@]2(C)C3)n1
InChIInChI=1S/C32H39N5O9S/c1-8-46-28(44)16-12-47-29(35-16)34-11-14-9-17(36(4)5)15-10-30(2)13-31(3)24(37(6)7)23(40)19(27(33)43)25(41)32(31,45)26(42)20(30)22(39)18(15)21(14)38/h9,12,19-20,24,38,45H,8,10-11,13H2,1-7H3,(H2,33,43)(H,34,35)/t19?,20?,24-,30+,31+,32-/m1/s1
InChIKeyYJKWFFMIBBNPIC-SHJDPMMKSA-N
XLogP0.96
TPSA209.53 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.76
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

2,2,2-trichloroethyl N-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methyl]carbamate
CID 91060009
(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-9-[(4-propan-2-ylphenyl)methylamino]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90897009
(4S,4aS,5aS,12aS)-4,7-bis(dimethylamino)-9-[(3-fluorophenyl)carbamoylamino]-10,12a-dihydroxy-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90768897
[4,7-bis(dimethylamino)-9-[[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbonyl]azanium
CID 163551792
2-[(6aS,10S,10aS,11aS)-3-tert-butyl-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-10a,11a-dimethyl-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-2-aminoacetic acid
CID 90722868
(4S,4aS,5aS,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-(3-methoxyphenyl)ethyl]-4a,5a-dimethyl-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91524248
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90804327
tert-butyl N-[(5aR,6aS,7S,10aS)-5a,6a-diamino-9-carbamoyl-10a-cyano-4,7-bis(dimethylamino)-1-hydroxy-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]carbamate
CID 91002799
ethyl 2-[3-(dimethylamino)-4-methylanilino]-1,3-thiazole-4-carboxylate
CID 115379577
ethyl 2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 80567979
ethyl 2-[(3-methylthiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylate
CID 80569337
ethyl 2-[(2,2-dimethylcyclopropyl)amino]-1,3-thiazole-4-carboxylate
CID 80569140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate (CID 91384441) is ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NCc2cc(N(C)C)c3c(c2O)C(=O)C2C(=O)[C@]4(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]4(C)C[C@]2(C)C3)n1.
What is the InChIKey of ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is YJKWFFMIBBNPIC-SHJDPMMKSA-N. The full InChI is InChI=1S/C32H39N5O9S/c1-8-46-28(44)16-12-47-29(35-16)34-11-14-9-17(36(4)5)15-10-30(2)13-31(3)24(37(6)7)23(40)19(27(33)43)25(41)32(31,45)26(42)20(30)22(39)18(15)21(14)38/h9,12,19-20,24,38,45H,8,10-11,13H2,1-7H3,(H2,33,43)(H,34,35)/t19?,20?,24-,30+,31+,32-/m1/s1.
What are the key properties of ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 669.76 g/mol, XLogP of 0.96, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(5aS,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-5a,6a-dimethyl-8,10,11,12-tetraoxo-5,6,7,11a-tetrahydrotetracen-2-yl]methylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 91384441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).