(4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H36N4O9 — CID 67550714

About (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67550714) has the molecular formula C28H36N4O9 and a molecular weight of 572.62 g/mol. Its IUPAC name is (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67550714
• Molecular Formula: C28H36N4O9
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.25
• IUPAC Name: (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C
• InChI: InChI=1S/C28H36N4O9/c1-9(2)8-12(29)27(40)31-13-7-6-11-10(3)14-16(21(34)15(11)20(13)33)24(37)28(41)18(22(14)35)19(32(4)5)23(36)17(25(28)38)26(30)39/h6-7,9-10,12,14,18-19,22,33-35,38,41H,8,29H2,1-5H3,(H2,30,39)(H,31,40)/t10?,12-,14?,18?,19-,22?,28?/m0/s1
• InChIKey: CIYMYECQYXXWPO-NICFQJONSA-N
• XLogP: -0.19
• TPSA: 236.74 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67550714) is (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)C[C@H](N)C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)C3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C.

What is the InChIKey of (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is CIYMYECQYXXWPO-NICFQJONSA-N. The full InChI is InChI=1S/C28H36N4O9/c1-9(2)8-12(29)27(40)31-13-7-6-11-10(3)14-16(21(34)15(11)20(13)33)24(37)28(41)18(22(14)35)19(32(4)5)23(36)17(25(28)38)26(30)39/h6-7,9-10,12,14,18-19,22,33-35,38,41H,8,29H2,1-5H3,(H2,30,39)(H,31,40)/t10?,12-,14?,18?,19-,22?,28?/m0/s1.

What are the key properties of (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 572.62 g/mol, XLogP of -0.19, 6 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-9-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67550714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).