methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

C61H54N14O12S6 — CID 25142775

About methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (PubChem CID 25142775) has the molecular formula C61H54N14O12S6 and a molecular weight of 1367.59 g/mol. Its IUPAC name is methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
• PubChem CID: 25142775
• Molecular Formula: C61H54N14O12S6
• Molecular Weight: 1367.59 g/mol
• Exact Mass: 1366.24
• IUPAC Name: methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate
• SMILES: C=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)[C@@H]2CO2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)NC(=C)C(=O)OC
• InChI: InChI=1S/C61H54N14O12S6/c1-26(42-20-87-42)44-59-72-41(25-92-59)57-68-37(21-89-57)46-33(16-17-34(65-46)56-70-38(23-90-56)51(80)63-27(2)49(78)64-28(3)61(84)86-6)55-69-39(22-88-55)53(82)67-36(19-43(62)76)58-75-45(29(4)93-58)54(83)74-47(48(77)31-10-8-7-9-11-31)60-71-40(24-91-60)52(81)66-35(50(79)73-44)18-30-12-14-32(85-5)15-13-30/h7-17,21-26,35-36,42,44,47-48,77H,2-3,18-20H2,1,4-6H3,(H2,62,76)(H,63,80)(H,64,78)(H,66,81)(H,67,82)(H,73,79)(H,74,83)/t26-,35-,36-,42-,44-,47-,48+/m0/s1
• InChIKey: CMTKSCQCANDOKB-FKZGLXEFSA-N
• XLogP: 6.95
• TPSA: 376.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1367.59
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?

The IUPAC name of methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate (CID 25142775) is methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate.

What is the SMILES notation for methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?

The canonical SMILES for methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)[C@@H]2CO2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)c2csc(n2)[C@H]([C@H](O)c2ccccc2)NC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)NC(=C)C(=O)OC.

What is the InChIKey of methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?

The InChIKey is CMTKSCQCANDOKB-FKZGLXEFSA-N. The full InChI is InChI=1S/C61H54N14O12S6/c1-26(42-20-87-42)44-59-72-41(25-92-59)57-68-37(21-89-57)46-33(16-17-34(65-46)56-70-38(23-90-56)51(80)63-27(2)49(78)64-28(3)61(84)86-6)55-69-39(22-88-55)53(82)67-36(19-43(62)76)58-75-45(29(4)93-58)54(83)74-47(48(77)31-10-8-7-9-11-31)60-71-40(24-91-60)52(81)66-35(50(79)73-44)18-30-12-14-32(85-5)15-13-30/h7-17,21-26,35-36,42,44,47-48,77H,2-3,18-20H2,1,4-6H3,(H2,62,76)(H,63,80)(H,64,78)(H,66,81)(H,67,82)(H,73,79)(H,74,83)/t26-,35-,36-,42-,44-,47-,48+/m0/s1.

What are the key properties of methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate?

methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate has a molecular weight of 1367.59 g/mol, XLogP of 6.95, 15 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-methoxyphenyl)methyl]-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-3,13,20,27,37-pentathia-7,17,24,31,34,39,40,41,42,43-decazaheptacyclo[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-thiazole-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 25142775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).