(4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H37N5O8 — CID 69201674

About (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 69201674) has the molecular formula C29H37N5O8 and a molecular weight of 583.64 g/mol. Its IUPAC name is (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 69201674
• Molecular Formula: C29H37N5O8
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.26
• IUPAC Name: (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)CNC2CCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H37N5O8/c1-33(2)17-10-16(32-18(35)11-31-13-6-5-7-13)23(36)20-14(17)8-12-9-15-22(34(3)4)25(38)21(28(30)41)27(40)29(15,42)26(39)19(12)24(20)37/h10,12-13,15,22,31,36-37,40,42H,5-9,11H2,1-4H3,(H2,30,41)(H,32,35)/t12?,15?,22-,29?/m0/s1
• InChIKey: QZJIMXMUDFONEX-ALVYKWQESA-N
• XLogP: 0.11
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	7
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-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 69201674) is (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)CNC2CCC2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)C3(O)C(=O)C1=C2O.

What is the InChIKey of (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is QZJIMXMUDFONEX-ALVYKWQESA-N. The full InChI is InChI=1S/C29H37N5O8/c1-33(2)17-10-16(32-18(35)11-31-13-6-5-7-13)23(36)20-14(17)8-12-9-15-22(34(3)4)25(38)21(28(30)41)27(40)29(15,42)26(39)19(12)24(20)37/h10,12-13,15,22,31,36-37,40,42H,5-9,11H2,1-4H3,(H2,30,41)(H,32,35)/t12?,15?,22-,29?/m0/s1.

What are the key properties of (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 583.64 g/mol, XLogP of 0.11, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-9-[[2-(cyclobutylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 69201674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).