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

C27H32N4O9 — CID 57301045

About (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-[(2-methylcyclopropyl)oxyamino]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-[(2-methylcyclopropyl)oxyamino]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 57301045) has the molecular formula C27H32N4O9 and a molecular weight of 556.57 g/mol. Its IUPAC name is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-[(2-methylcyclopropyl)oxyamino]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-[(2-methylcyclopropyl)oxyamino]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 57301045
• Molecular Formula: C27H32N4O9
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.22
• IUPAC Name: (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-[(2-methylcyclopropyl)oxyamino]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: CC1CC1ONCC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2
• InChI: InChI=1S/C27H32N4O9/c1-10-6-15(10)40-29-9-16(32)30-14-5-4-11-7-12-8-13-20(31(2)3)23(35)19(26(28)38)25(37)27(13,39)24(36)18(12)22(34)17(11)21(14)33/h4-5,10,12-13,15,18-20,29,33,39H,6-9H2,1-3H3,(H2,28,38)(H,30,32)/t10?,12?,13?,15?,18?,19?,20-,27-/m0/s1
• InChIKey: QLCCMWKUUOKZNP-WRRKFMNZSA-N
• XLogP: -1.26
• TPSA: 205.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-[(2-methylcyclopropyl)oxyamino]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-[(2-methylcyclopropyl)oxyamino]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 57301045) is (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-[(2-methylcyclopropyl)oxyamino]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-[(2-methylcyclopropyl)oxyamino]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-[(2-methylcyclopropyl)oxyamino]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CC1CC1ONCC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3CC1C2.

What is the InChIKey of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-[(2-methylcyclopropyl)oxyamino]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is QLCCMWKUUOKZNP-WRRKFMNZSA-N. The full InChI is InChI=1S/C27H32N4O9/c1-10-6-15(10)40-29-9-16(32)30-14-5-4-11-7-12-8-13-20(31(2)3)23(35)19(26(28)38)25(37)27(13,39)24(36)18(12)22(34)17(11)21(14)33/h4-5,10,12-13,15,18-20,29,33,39H,6-9H2,1-3H3,(H2,28,38)(H,30,32)/t10?,12?,13?,15?,18?,19?,20-,27-/m0/s1.

What are the key properties of (4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-9-[[2-[(2-methylcyclopropyl)oxyamino]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-[(2-methylcyclopropyl)oxyamino]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 556.57 g/mol, XLogP of -1.26, 7 rotatable bonds, 5 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-[(2-methylcyclopropyl)oxyamino]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 57301045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).