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

C37H44N6O9 — CID 91173572

IUPACmethyl 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
SMILESCOC(=O)C(CC(C)C)NCc1ccc(OC)c(-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/C37H44N6O9/c1-17(2)11-22(34(50)52-6)42-14-18-7-10-24(51-5)20(12-18)19-8-9-23(44)25-21(19)13-35(40)15-37(41)30(43(3)4)29(46)26(33(39)49)31(47)36(37,16-38)32(48)27(35)28(25)45/h7-10,12,17,22,26-27,30,42,44H,11,13-15,40-41H2,1-6H3,(H2,39,49)/t22?,26?,27?,30-,35-,36+,37-/m1/s1
InChIKeyKXZWRAZJNBJEBH-TYFRYIGASA-N
MW716.79 g/mol
LogP0.16
Rot. Bonds10

About 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

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 (PubChem CID 91173572) has the molecular formula C37H44N6O9 and a molecular weight of 716.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID91173572
Molecular FormulaC37H44N6O9
Molecular Weight716.79 g/mol
Exact Mass716.32
IUPAC Namemethyl 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
SMILESCOC(=O)C(CC(C)C)NCc1ccc(OC)c(-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/C37H44N6O9/c1-17(2)11-22(34(50)52-6)42-14-18-7-10-24(51-5)20(12-18)19-8-9-23(44)25-21(19)13-35(40)15-37(41)30(43(3)4)29(46)26(33(39)49)31(47)36(37,16-38)32(48)27(35)28(25)45/h7-10,12,17,22,26-27,30,42,44H,11,13-15,40-41H2,1-6H3,(H2,39,49)/t22?,26?,27?,30-,35-,36+,37-/m1/s1
InChIKeyKXZWRAZJNBJEBH-TYFRYIGASA-N
XLogP0.16
TPSA258.23 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.79
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 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
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
(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-7-[[bis(2,2-dimethoxyethyl)amino]methyl]-12a-cyano-4-(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 91458895
(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
(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-(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-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-12a-cyano-9-[(4-cyanophenyl)methylamino]-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90844387
(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-4,7-bis(dimethylamino)-9-[4-[(dimethylamino)methyl]phenyl]-10-hydroxy-1,3,11,12-tetraoxo-4,5,6,11a-tetrahydrotetracene-2-carboxamide
CID 90993637
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(CC(C)C)NCc1ccc(OC)c(-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 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?
The InChIKey is KXZWRAZJNBJEBH-TYFRYIGASA-N. The full InChI is InChI=1S/C37H44N6O9/c1-17(2)11-22(34(50)52-6)42-14-18-7-10-24(51-5)20(12-18)19-8-9-23(44)25-21(19)13-35(40)15-37(41)30(43(3)4)29(46)26(33(39)49)31(47)36(37,16-38)32(48)27(35)28(25)45/h7-10,12,17,22,26-27,30,42,44H,11,13-15,40-41H2,1-6H3,(H2,39,49)/t22?,26?,27?,30-,35-,36+,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 716.79 g/mol, XLogP of 0.16, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91173572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).