(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide

C30H37N7O8S — CID 90727510

About (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide (PubChem CID 90727510) has the molecular formula C30H37N7O8S and a molecular weight of 655.73 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• PubChem CID: 90727510
• Molecular Formula: C30H37N7O8S
• Molecular Weight: 655.73 g/mol
• Exact Mass: 655.24
• IUPAC Name: (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide
• SMILES: CC(C)S(=O)(=O)NCC#Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(C#N)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(N)C[C@]1(N)C2
• InChI: InChI=1S/C30H37N7O8S/c1-14(2)46(44,45)35-9-7-8-15-10-17(36(3)4)16-11-28(33)12-30(34)24(37(5)6)23(40)19(27(32)43)25(41)29(30,13-31)26(42)20(28)22(39)18(16)21(15)38/h10,14,19-20,24,35,38H,9,11-12,33-34H2,1-6H3,(H2,32,43)/t19?,20?,24-,28-,29+,30-/m1/s1
• InChIKey: QZLTTXBBTASQDU-AQFUBHMWSA-N
• XLogP: -2.45
• TPSA: 260.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.73
LogP ≤ 5	-2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide (CID 90727510) is (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide is CC(C)S(=O)(=O)NCC#Cc1cc(N(C)C)c2c(c1O)C(=O)C1C(=O)[C@]3(C#N)C(=O)C(C(N)=O)C(=O)[C@@H](N(C)C)[C@]3(N)C[C@]1(N)C2.

What is the InChIKey of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

The InChIKey is QZLTTXBBTASQDU-AQFUBHMWSA-N. The full InChI is InChI=1S/C30H37N7O8S/c1-14(2)46(44,45)35-9-7-8-15-10-17(36(3)4)16-11-28(33)12-30(34)24(37(5)6)23(40)19(27(32)43)25(41)29(30,13-31)26(42)20(28)22(39)18(16)21(15)38/h10,14,19-20,24,35,38H,9,11-12,33-34H2,1-6H3,(H2,32,43)/t19?,20?,24-,28-,29+,30-/m1/s1.

What are the key properties of (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide has a molecular weight of 655.73 g/mol, XLogP of -2.45, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aS)-4a,5a-diamino-12a-cyano-4,7-bis(dimethylamino)-10-hydroxy-1,3,11,12-tetraoxo-9-[3-(propan-2-ylsulfonylamino)prop-1-ynyl]-4,5,6,11a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 90727510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).