2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide

C49H49N13O10S6 — CID 101237084

About 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide

2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 101237084) has the molecular formula C49H49N13O10S6 and a molecular weight of 1172.41 g/mol. Its IUPAC name is 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 101237084
• Molecular Formula: C49H49N13O10S6
• Molecular Weight: 1172.41 g/mol
• Exact Mass: 1171.20
• IUPAC Name: 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: C/C=C1\NC(=O)C(C(C)O)NC(=O)c2csc(n2)-c2ccc(-c3nc(-c4nc(C(=O)N/C(=C/C)C(=O)NCC(C)=O)cs4)cs3)nc2-c2csc(n2)C(C(C)OC)NC(=O)c2csc(n2)C(C(C)(C)O)NC(=O)c2csc1n2
• InChI: InChI=1S/C49H49N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-19,21-22,33-34,36,64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10-
• InChIKey: DOYFHLROJAEHDR-BCTCXFRGSA-N
• XLogP: 5.55
• TPSA: 331.59 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1172.41
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide (CID 101237084) is 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide is C/C=C1\NC(=O)C(C(C)O)NC(=O)c2csc(n2)-c2ccc(-c3nc(-c4nc(C(=O)N/C(=C/C)C(=O)NCC(C)=O)cs4)cs3)nc2-c2csc(n2)C(C(C)OC)NC(=O)c2csc(n2)C(C(C)(C)O)NC(=O)c2csc1n2.

What is the InChIKey of 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is DOYFHLROJAEHDR-BCTCXFRGSA-N. The full InChI is InChI=1S/C49H49N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-19,21-22,33-34,36,64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10-.

What are the key properties of 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide?

2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1172.41 g/mol, XLogP of 5.55, 11 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(26Z)-26-ethylidene-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-14,21,28,31-tetraoxo-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,11(38),15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(E)-1-oxo-1-(2-oxopropylamino)but-2-en-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 101237084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).