methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate

C30H30N6O8 — CID 91178648

IUPACmethyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(C#N)C(=O)C2C3=O)c1
InChIInChI=1S/C30H30N6O8/c1-36(2)23-22(39)19(26(33)42)24(40)29(11-31)25(41)20-21(38)18-16(9-28(20,34)10-30(23,29)35)15(4-5-17(18)37)12-6-13(27(43)44-3)8-14(32)7-12/h4-8,19-20,23,37H,9-10,32,34-35H2,1-3H3,(H2,33,42)/t19?,20?,23-,28-,29+,30-/m1/s1
InChIKeyTWPMISVWVUARDI-LVGCWQEVSA-N
MW602.60 g/mol
LogP-1.16
Rot. Bonds4

About methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate

methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate (PubChem CID 91178648) has the molecular formula C30H30N6O8 and a molecular weight of 602.60 g/mol. Its IUPAC name is methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate.

Molecular Properties

Compound Namemethyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate
PubChem CID91178648
Molecular FormulaC30H30N6O8
Molecular Weight602.60 g/mol
Exact Mass602.21
IUPAC Namemethyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate
SMILESCOC(=O)c1cc(N)cc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(C#N)C(=O)C2C3=O)c1
InChIInChI=1S/C30H30N6O8/c1-36(2)23-22(39)19(26(33)42)24(40)29(11-31)25(41)20-21(38)18-16(9-28(20,34)10-30(23,29)35)15(4-5-17(18)37)12-6-13(27(43)44-3)8-14(32)7-12/h4-8,19-20,23,37H,9-10,32,34-35H2,1-3H3,(H2,33,42)/t19?,20?,23-,28-,29+,30-/m1/s1
InChIKeyTWPMISVWVUARDI-LVGCWQEVSA-N
XLogP-1.16
TPSA262.99 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.60
LogP ≤ 5-1.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-(2,4-dimethoxyphenyl)-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91517804
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91414605
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-[4-[2-(dimethylamino)ethylcarbamoyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90860030
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-7-ethyl-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91005819
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-7-cyclopentyl-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90779208
(4S,4aS,5aR,12aS)-4a,5a-diamino-7-[3-[(tert-butylcarbamoylamino)methyl]-4-ethoxyphenyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90817554
methyl 2-[[3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-4-methoxyphenyl]methylamino]-4-methylpentanoate
CID 91173572
(4S,4aS,5aR,12aS)-9-(acetamidomethyl)-4a,5a-diamino-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-7-phenyl-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91040690
(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-9-[(4-methoxyphenyl)carbamoylamino]-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91160417
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
methyl 3-[(6aR,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]-5-aminobenzoate
CID 123675988
methyl 3-[(6aR,10R,10aR,11aS)-8-carbamoyl-10-(dimethylamino)-4,6a,9-trihydroxy-5,6,7-trioxo-5a,8,9,10,10a,11,11a,12-octahydrotetracen-1-yl]-5-aminobenzoate
CID 91061361

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate?
The IUPAC name of methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate (CID 91178648) is methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate.
What is the SMILES notation for methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate?
The canonical SMILES for methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate is COC(=O)c1cc(N)cc(-c2ccc(O)c3c2C[C@@]2(N)C[C@@]4(N)[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]4(C#N)C(=O)C2C3=O)c1.
What is the InChIKey of methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate?
The InChIKey is TWPMISVWVUARDI-LVGCWQEVSA-N. The full InChI is InChI=1S/C30H30N6O8/c1-36(2)23-22(39)19(26(33)42)24(40)29(11-31)25(41)20-21(38)18-16(9-28(20,34)10-30(23,29)35)15(4-5-17(18)37)12-6-13(27(43)44-3)8-14(32)7-12/h4-8,19-20,23,37H,9-10,32,34-35H2,1-3H3,(H2,33,42)/t19?,20?,23-,28-,29+,30-/m1/s1.
What are the key properties of methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate?
methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate has a molecular weight of 602.60 g/mol, XLogP of -1.16, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6aS,10S,10aS,11aR)-10a,11a-diamino-8-carbamoyl-6a-cyano-10-(dimethylamino)-4-hydroxy-5,6,7,9-tetraoxo-5a,10,11,12-tetrahydrotetracen-1-yl]-5-aminobenzoate is sourced from PubChem (CID 91178648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).