4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate

C29H44N6O11S4 — CID 155620903

IUPAC4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate
SMILES[H]/N=C(OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)OCC(=O)NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC)/C(=N\S)N1CCOCC1
InChIInChI=1S/C29H44N6O11S4/c1-6-31-21-13-18(2)49(39,40)28-20(21)14-25(48-28)50(41,42)34-22(36)17-44-23(37)7-8-24(38)46-19(15-32-29(3,4)5)16-45-26(30)27(33-47)35-9-11-43-12-10-35/h7-8,14,18-19,21,30-32,47H,6,9-13,15-17H2,1-5H3,(H,34,36)/b8-7-,30-26-,33-27+/t18-,19-,21-/m0/s1
InChIKeyOLSRDUJOYMBQMA-ISQQSDIESA-N
MW780.97 g/mol
LogP0.74
Rot. Bonds13

About 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate

4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate (PubChem CID 155620903) has the molecular formula C29H44N6O11S4 and a molecular weight of 780.97 g/mol. Its IUPAC name is 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate
PubChem CID155620903
Molecular FormulaC29H44N6O11S4
Molecular Weight780.97 g/mol
Exact Mass780.20
IUPAC Name4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate
SMILES[H]/N=C(OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)OCC(=O)NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC)/C(=N\S)N1CCOCC1
InChIInChI=1S/C29H44N6O11S4/c1-6-31-21-13-18(2)49(39,40)28-20(21)14-25(48-28)50(41,42)34-22(36)17-44-23(37)7-8-24(38)46-19(15-32-29(3,4)5)16-45-26(30)27(33-47)35-9-11-43-12-10-35/h7-8,14,18-19,21,30-32,47H,6,9-13,15-17H2,1-5H3,(H,34,36)/b8-7-,30-26-,33-27+/t18-,19-,21-/m0/s1
InChIKeyOLSRDUJOYMBQMA-ISQQSDIESA-N
XLogP0.74
TPSA231.95 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.97
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate?
The IUPAC name of 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate (CID 155620903) is 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate is [H]/N=C(OC[C@H](CNC(C)(C)C)OC(=O)/C=C\C(=O)OCC(=O)NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC)/C(=N\S)N1CCOCC1.
What is the InChIKey of 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate?
The InChIKey is OLSRDUJOYMBQMA-ISQQSDIESA-N. The full InChI is InChI=1S/C29H44N6O11S4/c1-6-31-21-13-18(2)49(39,40)28-20(21)14-25(48-28)50(41,42)34-22(36)17-44-23(37)7-8-24(38)46-19(15-32-29(3,4)5)16-45-26(30)27(33-47)35-9-11-43-12-10-35/h7-8,14,18-19,21,30-32,47H,6,9-13,15-17H2,1-5H3,(H,34,36)/b8-7-,30-26-,33-27+/t18-,19-,21-/m0/s1.
What are the key properties of 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate?
4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate has a molecular weight of 780.97 g/mol, XLogP of 0.74, 13 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2S)-1-(tert-butylamino)-3-[(2E)-2-morpholin-4-yl-2-sulfanyliminoethanimidoyl]oxypropan-2-yl] 1-O-[2-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-2-oxoethyl] (Z)-but-2-enedioate is sourced from PubChem (CID 155620903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).