(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H30N6O8 — CID 57120247

IUPAC(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)CNCc5ncc[nH]5)c4O)CC3CC12
InChIInChI=1S/C27H30N6O8/c1-33(2)20-13-8-12-7-11-3-4-14(32-16(34)10-29-9-15-30-5-6-31-15)21(35)17(11)22(36)18(12)24(38)27(13,41)25(39)19(23(20)37)26(28)40/h3-6,12-13,18-20,29,35,41H,7-10H2,1-2H3,(H2,28,40)(H,30,31)(H,32,34)/t12?,13?,18?,19?,20-,27-/m0/s1
InChIKeyOCSCPQQKSATKCQ-KTSUQZPQSA-N
MW566.57 g/mol
LogP-1.68
Rot. Bonds7

About (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57120247) has the molecular formula C27H30N6O8 and a molecular weight of 566.57 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID57120247
Molecular FormulaC27H30N6O8
Molecular Weight566.57 g/mol
Exact Mass566.21
IUPAC Name(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)CNCc5ncc[nH]5)c4O)CC3CC12
InChIInChI=1S/C27H30N6O8/c1-33(2)20-13-8-12-7-11-3-4-14(32-16(34)10-29-9-15-30-5-6-31-15)21(35)17(11)22(36)18(12)24(38)27(13,41)25(39)19(23(20)37)26(28)40/h3-6,12-13,18-20,29,35,41H,7-10H2,1-2H3,(H2,28,40)(H,30,31)(H,32,34)/t12?,13?,18?,19?,20-,27-/m0/s1
InChIKeyOCSCPQQKSATKCQ-KTSUQZPQSA-N
XLogP-1.68
TPSA224.88 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500566.57
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54726356
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(2-imidazol-1-ylacetyl)amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59292989
(4aS,5aR,12aS)-9-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90759522
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[(2-imidazol-1-ylacetyl)amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91077718
N-[(5aR,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]-1-methylpyrrole-2-carboxamide
CID 91171896
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(triazol-1-yl)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91206960
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-(pyrimidin-4-ylamino)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91207478
(4aS,5aR,12aS)-7-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[[5-(trifluoromethyl)-1H-imidazol-2-yl]amino]methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91420871
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pyridin-3-ylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91537153
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123145864
4-(Dimethylamino)-7-fluoro-10,12a-dihydroxy-8-[1-(2-methylpropyl)imidazol-2-yl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123244995
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-8-(imidazol-1-ylmethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123322605

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57120247) is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(ccc(NC(=O)CNCc5ncc[nH]5)c4O)CC3CC12.
What is the InChIKey of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is OCSCPQQKSATKCQ-KTSUQZPQSA-N. The full InChI is InChI=1S/C27H30N6O8/c1-33(2)20-13-8-12-7-11-3-4-14(32-16(34)10-29-9-15-30-5-6-31-15)21(35)17(11)22(36)18(12)24(38)27(13,41)25(39)19(23(20)37)26(28)40/h3-6,12-13,18-20,29,35,41H,7-10H2,1-2H3,(H2,28,40)(H,30,31)(H,32,34)/t12?,13?,18?,19?,20-,27-/m0/s1.
What are the key properties of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 566.57 g/mol, XLogP of -1.68, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-(1H-imidazol-2-ylmethylamino)acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57120247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).