(4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid

C53H53N13O10S6 — CID 25099379

IUPAC(4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H](C)CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
InChIInChI=1S/C53H53N13O10S6/c1-23(2)38-53-66-41(33(82-53)18-76-6)46(74)55-17-36(68)63-42(43(71)26-10-8-7-9-11-26)52-60-32(21-79-52)50-58-30(19-78-50)40-27(13-14-28(56-40)49-62-34(22-80-49)61-44(72)24(3)12-15-37(69)70)48-59-31(20-77-48)45(73)57-29(16-35(67)54-5)51-65-39(25(4)81-51)47(75)64-38/h7-11,13-14,19-24,29,38,42-43,71H,12,15-18H2,1-6H3,(H,54,67)(H,55,74)(H,57,73)(H,61,72)(H,63,68)(H,64,75)(H,69,70)/t24-,29+,38+,42+,43+/m1/s1
InChIKeyGOVAUOUPQMLWRL-WWAKPBGLSA-N
MW1224.49 g/mol
LogP7.75
Rot. Bonds13

About (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid

(4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid (PubChem CID 25099379) has the molecular formula C53H53N13O10S6 and a molecular weight of 1224.49 g/mol. Its IUPAC name is (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid
PubChem CID25099379
Molecular FormulaC53H53N13O10S6
Molecular Weight1224.49 g/mol
Exact Mass1223.24
IUPAC Name(4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid
SMILESCNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H](C)CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C
InChIInChI=1S/C53H53N13O10S6/c1-23(2)38-53-66-41(33(82-53)18-76-6)46(74)55-17-36(68)63-42(43(71)26-10-8-7-9-11-26)52-60-32(21-79-52)50-58-30(19-78-50)40-27(13-14-28(56-40)49-62-34(22-80-49)61-44(72)24(3)12-15-37(69)70)48-59-31(20-77-48)45(73)57-29(16-35(67)54-5)51-65-39(25(4)81-51)47(75)64-38/h7-11,13-14,19-24,29,38,42-43,71H,12,15-18H2,1-6H3,(H,54,67)(H,55,74)(H,57,73)(H,61,72)(H,63,68)(H,64,75)(H,69,70)/t24-,29+,38+,42+,43+/m1/s1
InChIKeyGOVAUOUPQMLWRL-WWAKPBGLSA-N
XLogP7.75
TPSA331.59 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001224.49
LogP ≤ 57.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Analyze (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid?
The IUPAC name of (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid (CID 25099379) is (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid is CNC(=O)C[C@@H]1NC(=O)c2csc(n2)-c2ccc(-c3nc(NC(=O)[C@H](C)CCC(=O)O)cs3)nc2-c2csc(n2)-c2csc(n2)[C@H]([C@@H](O)c2ccccc2)NC(=O)CNC(=O)c2nc(sc2COC)[C@H](C(C)C)NC(=O)c2nc1sc2C.
What is the InChIKey of (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid?
The InChIKey is GOVAUOUPQMLWRL-WWAKPBGLSA-N. The full InChI is InChI=1S/C53H53N13O10S6/c1-23(2)38-53-66-41(33(82-53)18-76-6)46(74)55-17-36(68)63-42(43(71)26-10-8-7-9-11-26)52-60-32(21-79-52)50-58-30(19-78-50)40-27(13-14-28(56-40)49-62-34(22-80-49)61-44(72)24(3)12-15-37(69)70)48-59-31(20-77-48)45(73)57-29(16-35(67)54-5)51-65-39(25(4)81-51)47(75)64-38/h7-11,13-14,19-24,29,38,42-43,71H,12,15-18H2,1-6H3,(H,54,67)(H,55,74)(H,57,73)(H,61,72)(H,63,68)(H,64,75)(H,69,70)/t24-,29+,38+,42+,43+/m1/s1.
What are the key properties of (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid?
(4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid has a molecular weight of 1224.49 g/mol, XLogP of 7.75, 13 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[2-[(18S,25S,35S)-35-[(S)-hydroxy(phenyl)methyl]-28-(methoxymethyl)-21-methyl-18-[2-(methylamino)-2-oxoethyl]-16,23,30,33-tetraoxo-25-propan-2-yl-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-thiazol-4-yl]amino]-4-methyl-5-oxopentanoic acid is sourced from PubChem (CID 25099379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).