methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate

C67H60N12O13S6 — CID 160969497

About methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate

methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate (PubChem CID 160969497) has the molecular formula C67H60N12O13S6 and a molecular weight of 1433.69 g/mol. Its IUPAC name is methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate.

Molecular Properties

• Compound Name: methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate
• PubChem CID: 160969497
• Molecular Formula: C67H60N12O13S6
• Molecular Weight: 1433.69 g/mol
• Exact Mass: 1432.27
• IUPAC Name: methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate
• SMILES: C=C(CC(=O)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(C)=O)cc2)NC(=O)c2csc(n2)[C@H]([C@H](CC(C)=O)c2ccccc2)CC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)OC
• InChI: InChI=1S/C67H60N12O13S6/c1-30(67(89)90-7)19-50(82)33(4)69-58(86)46-28-96-63(76-46)42-18-17-39-56(70-42)45-25-95-64(73-45)49-29-97-66(77-49)54(32(3)52-24-91-52)78-57(85)43(21-36-13-15-38(16-14-36)92-35(6)81)71-59(87)47-27-94-62(75-47)41(40(20-31(2)80)37-11-9-8-10-12-37)22-51(83)55-34(5)98-65(79-55)44(23-53(68)84)72-60(88)48-26-93-61(39)74-48/h8-18,25-29,32,40-41,43-44,52,54H,1,4,19-24H2,2-3,5-7H3,(H2,68,84)(H,69,86)(H,71,87)(H,72,88)(H,78,85)/t32-,40+,41-,43-,44-,52-,54-/m0/s1
• InChIKey: LSBIOKOZFXERDF-ATUNUZNYSA-N
• XLogP: 9.67
• TPSA: 366.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.69
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate?

The IUPAC name of methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate (CID 160969497) is methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate.

What is the SMILES notation for methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate?

The canonical SMILES for methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate is C=C(CC(=O)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(C)=O)cc2)NC(=O)c2csc(n2)[C@H]([C@H](CC(C)=O)c2ccccc2)CC(=O)c2nc(sc2C)[C@H](CC(N)=O)NC(=O)c2csc-3n2)n1)C(=O)OC.

What is the InChIKey of methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate?

The InChIKey is LSBIOKOZFXERDF-ATUNUZNYSA-N. The full InChI is InChI=1S/C67H60N12O13S6/c1-30(67(89)90-7)19-50(82)33(4)69-58(86)46-28-96-63(76-46)42-18-17-39-56(70-42)45-25-95-64(73-45)49-29-97-66(77-49)54(32(3)52-24-91-52)78-57(85)43(21-36-13-15-38(16-14-36)92-35(6)81)71-59(87)47-27-94-62(75-47)41(40(20-31(2)80)37-11-9-8-10-12-37)22-51(83)55-34(5)98-65(79-55)44(23-53(68)84)72-60(88)48-26-93-61(39)74-48/h8-18,25-29,32,40-41,43-44,52,54H,1,4,19-24H2,2-3,5-7H3,(H2,68,84)(H,69,86)(H,71,87)(H,72,88)(H,78,85)/t32-,40+,41-,43-,44-,52-,54-/m0/s1.

What are the key properties of methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate?

methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate has a molecular weight of 1433.69 g/mol, XLogP of 9.67, 18 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[(18S,25S,32S,35S)-32-[(4-acetyloxyphenyl)methyl]-18-(2-amino-2-oxoethyl)-21-methyl-35-[(1R)-1-[(2R)-oxiran-2-yl]ethyl]-16,23,30,33-tetraoxo-25-[(1S)-3-oxo-1-phenylbutyl]-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-thiazole-4-carbonyl]amino]-2-methylidene-4-oxohex-5-enoate is sourced from PubChem (CID 160969497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).