(4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H33N5O8 — CID 66675529

About (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 66675529) has the molecular formula C27H33N5O8 and a molecular weight of 555.59 g/mol. Its IUPAC name is (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 66675529
• Molecular Formula: C27H33N5O8
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.23
• IUPAC Name: (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(NCC(=O)NN5CCCC5)c4O)CC3CC12
• InChI: InChI=1S/C27H33N5O8/c1-31(2)20-14-10-13-9-12-5-6-15(29-11-16(33)30-32-7-3-4-8-32)21(34)17(12)22(35)18(13)24(37)27(14,40)25(38)19(23(20)36)26(28)39/h5-6,13-14,20,29,34-35,38,40H,3-4,7-11H2,1-2H3,(H2,28,39)(H,30,33)/t13?,14?,20-,27?/m0/s1
• InChIKey: MABXYWNJNWPCBX-IIDZXWPQSA-N
• XLogP: -0.50
• TPSA: 205.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	-0.50
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)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 66675529) is (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(ccc(NCC(=O)NN5CCCC5)c4O)CC3CC12.

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

The InChIKey is MABXYWNJNWPCBX-IIDZXWPQSA-N. The full InChI is InChI=1S/C27H33N5O8/c1-31(2)20-14-10-13-9-12-5-6-15(29-11-16(33)30-32-7-3-4-8-32)21(34)17(12)22(35)18(13)24(37)27(14,40)25(38)19(23(20)36)26(28)39/h5-6,13-14,20,29,34-35,38,40H,3-4,7-11H2,1-2H3,(H2,28,39)(H,30,33)/t13?,14?,20-,27?/m0/s1.

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

(4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 555.59 g/mol, XLogP of -0.50, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[[2-oxo-2-(pyrrolidin-1-ylamino)ethyl]amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 66675529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).