2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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

C54H47N13O12S6 — CID 91825679

About 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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 91825679) has the molecular formula C54H47N13O12S6 and a molecular weight of 1262.45 g/mol. Its IUPAC name is 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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: 91825679
• Molecular Formula: C54H47N13O12S6
• Molecular Weight: 1262.45 g/mol
• Exact Mass: 1261.18
• IUPAC Name: 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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]c4cccc(C)c4c2C)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/C54H47N13O12S6/c1-7-27-49-55-15-36(85-49)46(75)61-30(13-14-37(69)70)51-66-33(19-83-51)44(73)62-35(20-84-54(79)39-22(3)38-21(2)9-8-10-28(38)58-39)52-63-31(16-81-52)41-26(48-64-34(17-80-48)45(74)67-40(25(6)68)47(76)60-27)11-12-29(59-41)50-65-32(18-82-50)43(72)56-23(4)42(71)57-24(5)53(77)78/h7-12,15-19,25,30,35,40,58,68H,4-5,13-14,20H2,1-3,6H3,(H,56,72)(H,57,71)(H,60,76)(H,61,75)(H,62,73)(H,67,74)(H,69,70)(H,77,78)/b27-7-/t25-,30+,35+,40+/m1/s1
• InChIKey: VXILBHDITLWEOK-JTESZQDOSA-N
• XLogP: 6.77
• TPSA: 379.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1262.45
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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 91825679) is 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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]c4cccc(C)c4c2C)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)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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 VXILBHDITLWEOK-JTESZQDOSA-N. The full InChI is InChI=1S/C54H47N13O12S6/c1-7-27-49-55-15-36(85-49)46(75)61-30(13-14-37(69)70)51-66-33(19-83-51)44(73)62-35(20-84-54(79)39-22(3)38-21(2)9-8-10-28(38)58-39)52-63-31(16-81-52)41-26(48-64-34(17-80-48)45(74)67-40(25(6)68)47(76)60-27)11-12-29(59-41)50-65-32(18-82-50)43(72)56-23(4)42(71)57-24(5)53(77)78/h7-12,15-19,25,30,35,40,58,68H,4-5,13-14,20H2,1-3,6H3,(H,56,72)(H,57,71)(H,60,76)(H,61,75)(H,62,73)(H,67,74)(H,69,70)(H,77,78)/b27-7-/t25-,30+,35+,40+/m1/s1.

What are the key properties of 2-[2-[[2-[(12S,19S,26Z,29S)-19-(2-carboxyethyl)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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 1262.45 g/mol, XLogP of 6.77, 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)-12-[(3,4-dimethyl-1H-indole-2-carbonyl)sulfanylmethyl]-26-ethylidene-29-[(1R)-1-hydroxyethyl]-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 91825679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).