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

C48H49N13O9S6 — CID 44574212

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

2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 44574212) has the molecular formula C48H49N13O9S6 and a molecular weight of 1144.40 g/mol. Its IUPAC name is 2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 44574212
• Molecular Formula: C48H49N13O9S6
• Molecular Weight: 1144.40 g/mol
• Exact Mass: 1143.21
• IUPAC Name: 2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: C/C=C(\NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3cnc(s3)[C@@H]([C@H](C)O)NC(=O)c3csc(n3)[C@@H](C(C)C)NC(=O)c3csc(n3)/C(=C/C)NC(=O)[C@H]([C@H](C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)NC[C@H](C)O
• InChI: InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)52-38(66)27-15-73-46(56-27)31-18-74-45(58-31)26-11-10-23-36(51-26)32-13-50-47(76-32)35(22(7)64)61-41(69)30-17-75-48(57-30)33(19(3)4)59-39(67)29-16-72-44(55-29)25(9-2)53-42(70)34(21(6)63)60-40(68)28-14-71-43(23)54-28/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,52,66)(H,53,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t20-,21-,22-,33+,34-,35+/m0/s1
• InChIKey: PRLVMEMFMIFLNI-IERWPDBHSA-N
• XLogP: 5.57
• TPSA: 325.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1144.40
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide (CID 44574212) is 2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide is C/C=C(\NC(=O)c1csc(-c2csc(-c3ccc4c(n3)-c3cnc(s3)[C@@H]([C@H](C)O)NC(=O)c3csc(n3)[C@@H](C(C)C)NC(=O)c3csc(n3)/C(=C/C)NC(=O)[C@H]([C@H](C)O)NC(=O)c3csc-4n3)n2)n1)C(=O)NC[C@H](C)O.

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

The InChIKey is PRLVMEMFMIFLNI-IERWPDBHSA-N. The full InChI is InChI=1S/C48H49N13O9S6/c1-8-24(37(65)49-12-20(5)62)52-38(66)27-15-73-46(56-27)31-18-74-45(58-31)26-11-10-23-36(51-26)32-13-50-47(76-32)35(22(7)64)61-41(69)30-17-75-48(57-30)33(19(3)4)59-39(67)29-16-72-44(55-29)25(9-2)53-42(70)34(21(6)63)60-40(68)28-14-71-43(23)54-28/h8-11,13-22,33-35,62-64H,12H2,1-7H3,(H,49,65)(H,52,66)(H,53,70)(H,59,67)(H,60,68)(H,61,69)/b24-8-,25-9-/t20-,21-,22-,33+,34-,35+/m0/s1.

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

2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1144.40 g/mol, XLogP of 5.57, 10 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(12R,19R,26Z,29S)-26-ethylidene-12,29-bis[(1S)-1-hydroxyethyl]-14,21,28,31-tetraoxo-19-propan-2-yl-17,24,34,38-tetrathia-6,10,13,20,27,30,35,36,37-nonazahexacyclo[30.2.1.18,11.115,18.122,25.02,7]octatriaconta-1(35),2(7),3,5,8,10,15,18(37),22,25(36),32-undecaen-5-yl]-1,3-thiazol-4-yl]-N-[(Z)-1-[[(2S)-2-hydroxypropyl]amino]-1-oxobut-2-en-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 44574212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).