methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)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

C60H52N14O12S6 — CID 25102808

IUPACmethyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)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
SMILESC=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)[C@@H]2CO2)NC(=O)[C@H](Cc2ccc(O)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
InChIInChI=1S/C60H52N14O12S6/c1-25(41-19-86-41)43-58-71-40(24-91-58)56-67-36(20-88-56)45-32(15-16-33(64-45)55-69-37(22-89-55)50(80)62-26(2)48(78)63-27(3)60(84)85-5)54-68-38(21-87-54)52(82)66-35(18-42(61)76)57-74-44(28(4)92-57)53(83)73-46(47(77)30-9-7-6-8-10-30)59-70-39(23-90-59)51(81)65-34(49(79)72-43)17-29-11-13-31(75)14-12-29/h6-16,20-25,34-35,41,43,46-47,75,77H,2-3,17-19H2,1,4-5H3,(H2,61,76)(H,62,80)(H,63,78)(H,65,81)(H,66,82)(H,72,79)(H,73,83)/t25-,34-,35-,41-,43-,46-,47+/m0/s1
InChIKeyAEJUHBJFNMSRSH-IDCBTVCUSA-N
MW1353.56 g/mol
LogP6.65
Rot. Bonds14

About methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)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-hydroxyphenyl)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 25102808) has the molecular formula C60H52N14O12S6 and a molecular weight of 1353.56 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-hydroxyphenyl)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 Namemethyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)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 CID25102808
Molecular FormulaC60H52N14O12S6
Molecular Weight1353.56 g/mol
Exact Mass1352.22
IUPAC Namemethyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)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
SMILESC=C(NC(=O)c1csc(-c2ccc3c(n2)-c2csc(n2)-c2csc(n2)[C@H]([C@@H](C)[C@@H]2CO2)NC(=O)[C@H](Cc2ccc(O)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
InChIInChI=1S/C60H52N14O12S6/c1-25(41-19-86-41)43-58-71-40(24-91-58)56-67-36(20-88-56)45-32(15-16-33(64-45)55-69-37(22-89-55)50(80)62-26(2)48(78)63-27(3)60(84)85-5)54-68-38(21-87-54)52(82)66-35(18-42(61)76)57-74-44(28(4)92-57)53(83)73-46(47(77)30-9-7-6-8-10-30)59-70-39(23-90-59)51(81)65-34(49(79)72-43)17-29-11-13-31(75)14-12-29/h6-16,20-25,34-35,41,43,46-47,75,77H,2-3,17-19H2,1,4-5H3,(H2,61,76)(H,62,80)(H,63,78)(H,65,81)(H,66,82)(H,72,79)(H,73,83)/t25-,34-,35-,41-,43-,46-,47+/m0/s1
InChIKeyAEJUHBJFNMSRSH-IDCBTVCUSA-N
XLogP6.65
TPSA387.21 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001353.56
LogP ≤ 56.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)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 with MolForge

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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-hydroxyphenyl)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-hydroxyphenyl)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 25102808) is methyl 2-[2-[[2-[(18S,25S,32S,35S)-18-(2-amino-2-oxoethyl)-25-[(R)-hydroxy(phenyl)methyl]-32-[(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)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(O)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-hydroxyphenyl)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 AEJUHBJFNMSRSH-IDCBTVCUSA-N. The full InChI is InChI=1S/C60H52N14O12S6/c1-25(41-19-86-41)43-58-71-40(24-91-58)56-67-36(20-88-56)45-32(15-16-33(64-45)55-69-37(22-89-55)50(80)62-26(2)48(78)63-27(3)60(84)85-5)54-68-38(21-87-54)52(82)66-35(18-42(61)76)57-74-44(28(4)92-57)53(83)73-46(47(77)30-9-7-6-8-10-30)59-70-39(23-90-59)51(81)65-34(49(79)72-43)17-29-11-13-31(75)14-12-29/h6-16,20-25,34-35,41,43,46-47,75,77H,2-3,17-19H2,1,4-5H3,(H2,61,76)(H,62,80)(H,63,78)(H,65,81)(H,66,82)(H,72,79)(H,73,83)/t25-,34-,35-,41-,43-,46-,47+/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-hydroxyphenyl)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-hydroxyphenyl)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 1353.56 g/mol, XLogP of 6.65, 14 rotatable bonds, 9 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-hydroxyphenyl)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 25102808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).