(1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid

C55H54N12O9S6 — CID 158418310

About (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid

(1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 158418310) has the molecular formula C55H54N12O9S6 and a molecular weight of 1219.51 g/mol. Its IUPAC name is (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid
• PubChem CID: 158418310
• Molecular Formula: C55H54N12O9S6
• Molecular Weight: 1219.51 g/mol
• Exact Mass: 1218.25
• IUPAC Name: (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid
• SMILES: C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)C4CC[C@H]4C(=O)O)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2
• InChI: InChI=1S/C55H54N12O9S6/c1-24(2)31-16-37(68)43-26(4)81-53(67-43)33(17-40(69)56-5)59-48(73)35-21-77-49(61-35)30-14-15-32(51-64-39(23-80-51)63-47(72)28-12-13-29(28)55(74)75)58-44(30)34-20-78-52(60-34)36-22-79-54(62-36)45(46(71)27-10-8-7-9-11-27)65-41(70)18-57-25(3)42-38(19-76-6)82-50(31)66-42/h7-11,14-15,20-24,28-29,31,33,45-46,57,71H,3,12-13,16-19H2,1-2,4-6H3,(H,56,69)(H,59,73)(H,63,72)(H,65,70)(H,74,75)/t28?,29-,31-,33+,45+,46+/m1/s1
• InChIKey: WCSKFDBFJMSFHT-NHDYFGLVSA-N
• XLogP: 9.08
• TPSA: 302.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1219.51
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The IUPAC name of (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid (CID 158418310) is (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid.

What is the SMILES notation for (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The canonical SMILES for (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid is C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)C4CC[C@H]4C(=O)O)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)C[C@H](C(C)C)c2nc1c(COC)s2.

What is the InChIKey of (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?

The InChIKey is WCSKFDBFJMSFHT-NHDYFGLVSA-N. The full InChI is InChI=1S/C55H54N12O9S6/c1-24(2)31-16-37(68)43-26(4)81-53(67-43)33(17-40(69)56-5)59-48(73)35-21-77-49(61-35)30-14-15-32(51-64-39(23-80-51)63-47(72)28-12-13-29(28)55(74)75)58-44(30)34-20-78-52(60-34)36-22-79-54(62-36)45(46(71)27-10-8-7-9-11-27)65-41(70)18-57-25(3)42-38(19-76-6)82-50(31)66-42/h7-11,14-15,20-24,28-29,31,33,45-46,57,71H,3,12-13,16-19H2,1-2,4-6H3,(H,56,69)(H,59,73)(H,63,72)(H,65,70)(H,74,75)/t28?,29-,31-,33+,45+,46+/m1/s1.

What are the key properties of (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid?

(1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 1219.51 g/mol, XLogP of 9.08, 11 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[[2-[(18S,25R,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-30-methylidene-16,23,33-trioxo-25-propan-2-yl-3,13,20,27,37-pentathia-7,17,31,34,39,40,41,42,43-nonazaheptacyclo[34.2.1.12,5.112,15.119,22.126,29.06,11]tritetraconta-1(38),2(43),4,6(11),7,9,12(42),14,19(41),21,26(40),28,36(39)-tridecaen-8-yl]-1,3-thiazol-4-yl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 158418310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).