(4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C29H40N6O7S — CID 88960532

About (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 88960532) has the molecular formula C29H40N6O7S and a molecular weight of 616.74 g/mol. Its IUPAC name is (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 88960532
• Molecular Formula: C29H40N6O7S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.27
• IUPAC Name: (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@@]1(N)C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(S)C(=O)C1=C2O
• InChI: InChI=1S/C29H40N6O7S/c1-27(2,3)32-11-16(36)33-14-8-15(34(4)5)12-9-28(31)10-13-20(35(6)7)23(39)18(26(30)42)24(40)29(13,43)25(41)19(28)22(38)17(12)21(14)37/h8,13,20,32,37-38,40,43H,9-11,31H2,1-7H3,(H2,30,42)(H,33,36)/t13-,20?,28+,29+/m0/s1
• InChIKey: NUYZXDQOWAUHJH-NLTJSQTJSA-N
• XLogP: 0.38
• TPSA: 211.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 88960532) is (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@@]1(N)C[C@H]3C(N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(S)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is NUYZXDQOWAUHJH-NLTJSQTJSA-N. The full InChI is InChI=1S/C29H40N6O7S/c1-27(2,3)32-11-16(36)33-14-8-15(34(4)5)12-9-28(31)10-13-20(35(6)7)23(39)18(26(30)42)24(40)29(13,43)25(41)19(28)22(38)17(12)21(14)37/h8,13,20,32,37-38,40,43H,9-11,31H2,1-7H3,(H2,30,42)(H,33,36)/t13-,20?,28+,29+/m0/s1.

What are the key properties of (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

(4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 616.74 g/mol, XLogP of 0.38, 6 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aS,12aR)-5a-amino-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-1,10,11-trihydroxy-3,12-dioxo-12a-sulfanyl-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 88960532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).