9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C30H41N5O7 — CID 91122609

IUPAC9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(C)C(=O)C1C2=O
InChIInChI=1S/C30H41N5O7/c1-29(2,3)32-12-18(36)33-16-11-17(34(5)6)14-9-13-10-15-22(35(7)8)25(39)21(28(31)42)27(41)30(15,4)26(40)19(13)24(38)20(14)23(16)37/h11,13,15,19,21-22,32,37H,9-10,12H2,1-8H3,(H2,31,42)(H,33,36)
InChIKeyFEXOFEITOPKMPQ-UHFFFAOYSA-N
MW583.69 g/mol
LogP0.53
Rot. Bonds6

About 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91122609) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 g/mol. Its IUPAC name is 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91122609
Molecular FormulaC30H41N5O7
Molecular Weight583.69 g/mol
Exact Mass583.30
IUPAC Name9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(C)C(=O)C1C2=O
InChIInChI=1S/C30H41N5O7/c1-29(2,3)32-12-18(36)33-16-11-17(34(5)6)14-9-13-10-15-22(35(7)8)25(39)21(28(31)42)27(41)30(15,4)26(40)19(13)24(38)20(14)23(16)37/h11,13,15,19,21-22,32,37H,9-10,12H2,1-8H3,(H2,31,42)(H,33,36)
InChIKeyFEXOFEITOPKMPQ-UHFFFAOYSA-N
XLogP0.53
TPSA179.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.69
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4R,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91047294
[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid
CID 91447190
(4R,4aR,5aS,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 91047821
methyl N-[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-tert-butylcarbamate
CID 91480181
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pentylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90984178
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57038990
(4S,4aS,5aR,12aS)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90706732
(4S,12aS)-9-(cyclopropanecarbonylamino)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57013754
[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 91166739
[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 3,3-dimethylbutanoate
CID 90735616
(4S,12aS)-9-benzamido-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57160148
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(2-hydroxybutylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90944900

Frequently Asked Questions

What is the IUPAC name of 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91122609) is 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(C)C(=O)C1C2=O.
What is the InChIKey of 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is FEXOFEITOPKMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-29(2,3)32-12-18(36)33-16-11-17(34(5)6)14-9-13-10-15-22(35(7)8)25(39)21(28(31)42)27(41)30(15,4)26(40)19(13)24(38)20(14)23(16)37/h11,13,15,19,21-22,32,37H,9-10,12H2,1-8H3,(H2,31,42)(H,33,36).
What are the key properties of 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 583.69 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10-hydroxy-12a-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91122609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).