2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid

C53H45N13O12S6 — CID 91825678

About 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid

2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid (PubChem CID 91825678) has the molecular formula C53H45N13O12S6 and a molecular weight of 1248.42 g/mol. Its IUPAC name is 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
• PubChem CID: 91825678
• Molecular Formula: C53H45N13O12S6
• Molecular Weight: 1248.42 g/mol
• Exact Mass: 1247.16
• IUPAC Name: 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid
• SMILES: C=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)[C@H](CSC(=O)c2[nH]c4ccccc4c2C)NC(=O)c2csc(n2)[C@H](CCC(=O)O)NC(=O)c2cnc(s2)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc-3n2)n1)C(=O)O
• InChI: InChI=1S/C53H45N13O12S6/c1-6-27-48-54-15-36(84-48)45(74)60-30(13-14-37(68)69)50-65-33(19-82-50)43(72)61-35(20-83-53(78)38-21(2)25-9-7-8-10-28(25)57-38)51-62-31(16-80-51)40-26(47-63-34(17-79-47)44(73)66-39(24(5)67)46(75)59-27)11-12-29(58-40)49-64-32(18-81-49)42(71)55-22(3)41(70)56-23(4)52(76)77/h6-12,15-19,24,30,35,39,57,67H,3-4,13-14,20H2,1-2,5H3,(H,55,71)(H,56,70)(H,59,75)(H,60,74)(H,61,72)(H,66,73)(H,68,69)(H,76,77)/b27-6-/t24-,30+,35+,39+/m1/s1
• InChIKey: MMGRHNBDIMLRQF-AKJSKULZSA-N
• XLogP: 6.46
• TPSA: 379.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1248.42
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?

The IUPAC name of 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid (CID 91825678) is 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid.

What is the SMILES notation for 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?

The canonical SMILES for 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid is C=C(NC(=O)C(=C)NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)[C@H](CSC(=O)c2[nH]c4ccccc4c2C)NC(=O)c2csc(n2)[C@H](CCC(=O)O)NC(=O)c2cnc(s2)/C(=C/C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2csc-3n2)n1)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?

The InChIKey is MMGRHNBDIMLRQF-AKJSKULZSA-N. The full InChI is InChI=1S/C53H45N13O12S6/c1-6-27-48-54-15-36(84-48)45(74)60-30(13-14-37(68)69)50-65-33(19-82-50)43(72)61-35(20-83-53(78)38-21(2)25-9-7-8-10-28(25)57-38)51-62-31(16-80-51)40-26(47-63-34(17-79-47)44(73)66-39(24(5)67)46(75)59-27)11-12-29(58-40)49-64-32(18-81-49)42(71)55-22(3)41(70)56-23(4)52(76)77/h6-12,15-19,24,30,35,39,57,67H,3-4,13-14,20H2,1-2,5H3,(H,55,71)(H,56,70)(H,59,75)(H,60,74)(H,61,72)(H,66,73)(H,68,69)(H,76,77)/b27-6-/t24-,30+,35+,39+/m1/s1.

What are the key properties of 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid?

2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid has a molecular weight of 1248.42 g/mol, XLogP of 6.46, 13 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-26-ethylidene-29-[(1R)-1-hydroxyethyl]-12-[(3-methyl-1H-indole-2-carbonyl)sulfanylmethyl]-14,21,28,31-tetraoxo-10,17,34,36-tetrathia-6,13,20,24,27,30,35,37,38-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),22,24,32-undecaen-5-yl]-1,3-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoic acid is sourced from PubChem (CID 91825678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).