(4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C27H31FN4O8 — CID 90760035

IUPAC(4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-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(O)c(NC(=O)CNCC5CC5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H31FN4O8/c1-32(2)20-13-6-11-5-12-14(28)7-15(31-16(33)9-30-8-10-3-4-10)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h7,10-11,13,17,19-20,30,34,40H,3-6,8-9H2,1-2H3,(H2,29,39)(H,31,33)/t11-,13-,17?,19?,20-,27-/m0/s1
InChIKeyCPJQSXBFKNRIBG-SDHJBBJMSA-N
MW558.56 g/mol
LogP-1.06
Rot. Bonds7

About (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90760035) has the molecular formula C27H31FN4O8 and a molecular weight of 558.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID90760035
Molecular FormulaC27H31FN4O8
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC Name(4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-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(O)c(NC(=O)CNCC5CC5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H31FN4O8/c1-32(2)20-13-6-11-5-12-14(28)7-15(31-16(33)9-30-8-10-3-4-10)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h7,10-11,13,17,19-20,30,34,40H,3-6,8-9H2,1-2H3,(H2,29,39)(H,31,33)/t11-,13-,17?,19?,20-,27-/m0/s1
InChIKeyCPJQSXBFKNRIBG-SDHJBBJMSA-N
XLogP-1.06
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 5-1.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

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(4S,4aS,5aS,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
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(2S)-N-((5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-1-methylpyrrolidine-2-carboxamide
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(4R,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide;hydrochloride
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(4S,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-(propylamino)acetyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681889
(4S,12aR)-9-[[2-(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 54713424

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90760035) is (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-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(O)c(NC(=O)CNCC5CC5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is CPJQSXBFKNRIBG-SDHJBBJMSA-N. The full InChI is InChI=1S/C27H31FN4O8/c1-32(2)20-13-6-11-5-12-14(28)7-15(31-16(33)9-30-8-10-3-4-10)21(34)18(12)22(35)17(11)24(37)27(13,40)25(38)19(23(20)36)26(29)39/h7,10-11,13,17,19-20,30,34,40H,3-6,8-9H2,1-2H3,(H2,29,39)(H,31,33)/t11-,13-,17?,19?,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 558.56 g/mol, XLogP of -1.06, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-9-[[2-(cyclopropylmethylamino)acetyl]amino]-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90760035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).