2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

C51H45N13O10S7 — CID 102335933

About 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid

2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (PubChem CID 102335933) has the molecular formula C51H45N13O10S7 and a molecular weight of 1224.47 g/mol. Its IUPAC name is 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 102335933
• Molecular Formula: C51H45N13O10S7
• Molecular Weight: 1224.47 g/mol
• Exact Mass: 1223.15
• IUPAC Name: 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
• SMILES: C/C=C1\NC(=O)C(C(C)O)NC(=O)c2csc(n2)-c2ccc(-c3nc(-c4nc(C(=O)NC(C)C(=O)O)cs4)cs3)nc2-c2csc(n2)C(CSC(=O)c2c[nH]c3ccccc23)NC(=O)C2CSC(=N2)C(C(C)O)NC(=O)c2csc1n2
• InChI: InChI=1S/C51H45N13O10S7/c1-5-26-45-59-33(16-77-45)42(70)64-37(22(4)66)49-61-31(17-80-49)40(68)56-34(19-81-51(74)25-12-52-27-9-7-6-8-23(25)27)47-57-29(13-76-47)38-24(44-58-32(14-75-44)41(69)63-36(21(3)65)43(71)55-26)10-11-28(54-38)46-62-35(18-79-46)48-60-30(15-78-48)39(67)53-20(2)50(72)73/h5-16,18,20-22,31,34,36-37,52,65-66H,17,19H2,1-4H3,(H,53,67)(H,55,71)(H,56,68)(H,63,69)(H,64,70)(H,72,73)/b26-5-
• InChIKey: WTPCCOAKKCTBIB-PLYROHNOSA-N
• XLogP: 6.11
• TPSA: 345.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1224.47
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid (CID 102335933) is 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is C/C=C1\NC(=O)C(C(C)O)NC(=O)c2csc(n2)-c2ccc(-c3nc(-c4nc(C(=O)NC(C)C(=O)O)cs4)cs3)nc2-c2csc(n2)C(CSC(=O)c2c[nH]c3ccccc23)NC(=O)C2CSC(=N2)C(C(C)O)NC(=O)c2csc1n2.

What is the InChIKey of 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

The InChIKey is WTPCCOAKKCTBIB-PLYROHNOSA-N. The full InChI is InChI=1S/C51H45N13O10S7/c1-5-26-45-59-33(16-77-45)42(70)64-37(22(4)66)49-61-31(17-80-49)40(68)56-34(19-81-51(74)25-12-52-27-9-7-6-8-23(25)27)47-57-29(13-76-47)38-24(44-58-32(14-75-44)41(69)63-36(21(3)65)43(71)55-26)10-11-28(54-38)46-62-35(18-79-46)48-60-30(15-78-48)39(67)53-20(2)50(72)73/h5-16,18,20-22,31,34,36-37,52,65-66H,17,19H2,1-4H3,(H,53,67)(H,55,71)(H,56,68)(H,63,69)(H,64,70)(H,72,73)/b26-5-.

What are the key properties of 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid?

2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid has a molecular weight of 1224.47 g/mol, XLogP of 6.11, 10 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(26Z)-26-ethylidene-19,29-bis(1-hydroxyethyl)-12-(1H-indole-3-carbonylsulfanylmethyl)-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),18(37),22,25(36),32-decaen-5-yl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 102335933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).