N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

C67H78N16O8S6 — CID 173476540

IUPACN-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESC=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)C4CCC(C(=O)N5CCN(CCN6CCCCC6)CC5)CC4)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)N[C@@H](C(C)C)c2nc1c(COC)s2
InChIInChI=1S/C67H78N16O8S6/c1-36(2)52-66-79-53(48(97-66)31-91-6)37(3)69-30-51(85)77-56(57(86)39-13-9-7-10-14-39)65-74-47(34-94-65)63-72-45(32-93-63)55-42(61-73-46(33-92-61)59(88)71-44(29-50(84)68-5)64-80-54(38(4)96-64)60(89)78-52)19-20-43(70-55)62-76-49(35-95-62)75-58(87)40-15-17-41(18-16-40)67(90)83-27-25-82(26-28-83)24-23-81-21-11-8-12-22-81/h7,9-10,13-14,19-20,32-36,40-41,44,52,56-57,69,86H,3,8,11-12,15-18,21-31H2,1-2,4-6H3,(H,68,84)(H,71,88)(H,75,87)(H,77,85)(H,78,89)/t40?,41?,44-,52-,56-,57-/m0/s1
InChIKeyPQPXZQPAURSDAA-YDIFTQMSSA-N
MW1427.87 g/mol
LogP9.52
Rot. Bonds14

About N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide

N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 173476540) has the molecular formula C67H78N16O8S6 and a molecular weight of 1427.87 g/mol. Its IUPAC name is N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID173476540
Molecular FormulaC67H78N16O8S6
Molecular Weight1427.87 g/mol
Exact Mass1426.45
IUPAC NameN-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
SMILESC=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)C4CCC(C(=O)N5CCN(CCN6CCCCC6)CC5)CC4)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)N[C@@H](C(C)C)c2nc1c(COC)s2
InChIInChI=1S/C67H78N16O8S6/c1-36(2)52-66-79-53(48(97-66)31-91-6)37(3)69-30-51(85)77-56(57(86)39-13-9-7-10-14-39)65-74-47(34-94-65)63-72-45(32-93-63)55-42(61-73-46(33-92-61)59(88)71-44(29-50(84)68-5)64-80-54(38(4)96-64)60(89)78-52)19-20-43(70-55)62-76-49(35-95-62)75-58(87)40-15-17-41(18-16-40)67(90)83-27-25-82(26-28-83)24-23-81-21-11-8-12-22-81/h7,9-10,13-14,19-20,32-36,40-41,44,52,56-57,69,86H,3,8,11-12,15-18,21-31H2,1-2,4-6H3,(H,68,84)(H,71,88)(H,75,87)(H,77,85)(H,78,89)/t40?,41?,44-,52-,56-,57-/m0/s1
InChIKeyPQPXZQPAURSDAA-YDIFTQMSSA-N
XLogP9.52
TPSA304.01 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001427.87
LogP ≤ 59.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide (CID 173476540) is N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is C=C1NCC(=O)N[C@@H]([C@@H](O)c2ccccc2)c2nc(cs2)-c2nc(cs2)-c2nc(-c3nc(NC(=O)C4CCC(C(=O)N5CCN(CCN6CCCCC6)CC5)CC4)cs3)ccc2-c2nc(cs2)C(=O)N[C@@H](CC(=O)NC)c2nc(c(C)s2)C(=O)N[C@@H](C(C)C)c2nc1c(COC)s2.
What is the InChIKey of N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is PQPXZQPAURSDAA-YDIFTQMSSA-N. The full InChI is InChI=1S/C67H78N16O8S6/c1-36(2)52-66-79-53(48(97-66)31-91-6)37(3)69-30-51(85)77-56(57(86)39-13-9-7-10-14-39)65-74-47(34-94-65)63-72-45(32-93-63)55-42(61-73-46(33-92-61)59(88)71-44(29-50(84)68-5)64-80-54(38(4)96-64)60(89)78-52)19-20-43(70-55)62-76-49(35-95-62)75-58(87)40-15-17-41(18-16-40)67(90)83-27-25-82(26-28-83)24-23-81-21-11-8-12-22-81/h7,9-10,13-14,19-20,32-36,40-41,44,52,56-57,69,86H,3,8,11-12,15-18,21-31H2,1-2,4-6H3,(H,68,84)(H,71,88)(H,75,87)(H,77,85)(H,78,89)/t40?,41?,44-,52-,56-,57-/m0/s1.
What are the key properties of N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide?
N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 1427.87 g/mol, XLogP of 9.52, 14 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(18S,25S,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-7,17,24,31,34,39,40,41,42,43-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]-4-[4-(2-piperidin-1-ylethyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 173476540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).