2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid

C27H32N4O11 — CID 57183365

About 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid

2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 57183365) has the molecular formula C27H32N4O11 and a molecular weight of 588.57 g/mol. Its IUPAC name is 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid
• PubChem CID: 57183365
• Molecular Formula: C27H32N4O11
• Molecular Weight: 588.57 g/mol
• Exact Mass: 588.21
• IUPAC Name: 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid
• SMILES: CC(NCC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C)C(=O)O
• InChI: InChI=1S/C27H32N4O11/c1-8-10-5-6-11(30-12(32)7-29-9(2)26(40)41)19(33)14(10)20(34)15-13(8)21(35)17-18(31(3)4)22(36)16(25(28)39)24(38)27(17,42)23(15)37/h5-6,8-9,13,15-18,21,29,33,35,42H,7H2,1-4H3,(H2,28,39)(H,30,32)(H,40,41)/t8?,9?,13?,15?,16?,17?,18-,21?,27-/m0/s1
• InChIKey: WHKMHWTYXOQUPW-VMMSVCGJSA-N
• XLogP: -2.60
• TPSA: 253.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.57
LogP ≤ 5	-2.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid (CID 57183365) is 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid is CC(NCC(=O)Nc1ccc2c(c1O)C(=O)C1C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C)C(=O)O.

What is the InChIKey of 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid?

The InChIKey is WHKMHWTYXOQUPW-VMMSVCGJSA-N. The full InChI is InChI=1S/C27H32N4O11/c1-8-10-5-6-11(30-12(32)7-29-9(2)26(40)41)19(33)14(10)20(34)15-13(8)21(35)17-18(31(3)4)22(36)16(25(28)39)24(38)27(17,42)23(15)37/h5-6,8-9,13,15-18,21,29,33,35,42H,7H2,1-4H3,(H2,28,39)(H,30,32)(H,40,41)/t8?,9?,13?,15?,16?,17?,18-,21?,27-/m0/s1.

What are the key properties of 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid?

2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 588.57 g/mol, XLogP of -2.60, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-5-methyl-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 57183365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).