(4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H45N5O11 — CID 166908010

IUPAC(4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(O)c4C(O)(O)C3=C(O)[C@]2(O)C1(O)O
InChIInChI=1S/C31H45N5O11/c1-13(37)33-27(42)22-25(40)23(36(7)8)16-10-14-9-15-18(35(5)6)11-17(34-19(38)12-32-28(2,3)4)24(39)21(15)30(44,45)20(14)26(41)29(16,43)31(22,46)47/h11,14,16,23,32,39-41,43-47H,9-10,12H2,1-8H3,(H,34,38)(H,33,37,42)/t14-,16-,23-,29-/m0/s1
InChIKeyGVMCTXVMZMYMSU-BWRHRKATSA-N
MW663.73 g/mol
LogP-1.24
Rot. Bonds6

About (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 166908010) has the molecular formula C31H45N5O11 and a molecular weight of 663.73 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID166908010
Molecular FormulaC31H45N5O11
Molecular Weight663.73 g/mol
Exact Mass663.31
IUPAC Name(4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(O)c4C(O)(O)C3=C(O)[C@]2(O)C1(O)O
InChIInChI=1S/C31H45N5O11/c1-13(37)33-27(42)22-25(40)23(36(7)8)16-10-14-9-15-18(35(5)6)11-17(34-19(38)12-32-28(2,3)4)24(39)21(15)30(44,45)20(14)26(41)29(16,43)31(22,46)47/h11,14,16,23,32,39-41,43-47H,9-10,12H2,1-8H3,(H,34,38)(H,33,37,42)/t14-,16-,23-,29-/m0/s1
InChIKeyGVMCTXVMZMYMSU-BWRHRKATSA-N
XLogP-1.24
TPSA255.62 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.73
LogP ≤ 5-1.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
CID 166908131
CID 163697229
CID 163697229
(4R,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118913008
(4R,4aR,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 99866625
(4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59979705
(4S)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
CID 69477179
[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-7-methoxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
CID 163782203
(4S,4aS,5aR,12aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,3,10,11,12a-pentahydroxy-12-oxo-3,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 170454634
(4S,4aR,5aR)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-3,10,11-trihydroxy-1,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide;methanol
CID 54735840
(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
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
N-[(5aR,6aR,7S,10aS)-9-acetyl-4,7-bis(dimethylamino)-10,12-dihydroxy-1-methoxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(tert-butylamino)acetamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,11-dihydroxy-10-methoxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aR,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-12a-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-7-acetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-6-hydroxy-4a-methyl-4,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5,7-triacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate;[(5aR,6aR,7S,10aS)-9-(acetylcarbamoyl)-2-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12-dihydroxy-10a-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-1-yl] acetate;[(1S,4aR,11aR,12aR)-3-(acetylcarbamoyl)-5,7-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4a-methyl-4,6-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
CID 163713105

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 166908010) is (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(=O)NC(=O)C1=C(O)[C@@H](N(C)C)[C@@H]2C[C@@H]3Cc4c(N(C)C)cc(NC(=O)CNC(C)(C)C)c(O)c4C(O)(O)C3=C(O)[C@]2(O)C1(O)O.
What is the InChIKey of (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is GVMCTXVMZMYMSU-BWRHRKATSA-N. The full InChI is InChI=1S/C31H45N5O11/c1-13(37)33-27(42)22-25(40)23(36(7)8)16-10-14-9-15-18(35(5)6)11-17(34-19(38)12-32-28(2,3)4)24(39)21(15)30(44,45)20(14)26(41)29(16,43)31(22,46)47/h11,14,16,23,32,39-41,43-47H,9-10,12H2,1-8H3,(H,34,38)(H,33,37,42)/t14-,16-,23-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 663.73 g/mol, XLogP of -1.24, 6 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-N-acetyl-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,1,3,10,11,11,12,12a-octahydroxy-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 166908010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).