(4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C25H31N5O8 — CID 89327838

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

(4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 89327838) has the molecular formula C25H31N5O8 and a molecular weight of 529.55 g/mol. Its IUPAC name is (4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 89327838
• Molecular Formula: C25H31N5O8
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.22
• IUPAC Name: (4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)(C)NCC(=O)Nc1cc(N)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N)C3CC1C2
• InChI: InChI=1S/C25H31N5O8/c1-24(2,3)29-7-13(31)30-12-6-11(26)9-4-8-5-10-17(27)20(34)16(23(28)37)22(36)25(10,38)21(35)14(8)19(33)15(9)18(12)32/h6,8,10,17,29,32-33,36,38H,4-5,7,26-27H2,1-3H3,(H2,28,37)(H,30,31)/t8?,10?,17-,25-/m0/s1
• InChIKey: QGGVFGNKOXTNJY-XOBVSFGISA-N
• XLogP: -0.73
• TPSA: 251.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 89327838) is (4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)(C)NCC(=O)Nc1cc(N)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N)C3CC1C2.

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

The InChIKey is QGGVFGNKOXTNJY-XOBVSFGISA-N. The full InChI is InChI=1S/C25H31N5O8/c1-24(2,3)29-7-13(31)30-12-6-11(26)9-4-8-5-10-17(27)20(34)16(23(28)37)22(36)25(10,38)21(35)14(8)19(33)15(9)18(12)32/h6,8,10,17,29,32-33,36,38H,4-5,7,26-27H2,1-3H3,(H2,28,37)(H,30,31)/t8?,10?,17-,25-/m0/s1.

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

(4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 529.55 g/mol, XLogP of -0.73, 4 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,12aR)-4,7-diamino-9-[[2-(tert-butylamino)acetyl]amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 89327838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).