[2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate

C64H112N12O14 — CID 134128227

IUPAC[2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate
SMILESC/C=C/C[C@@H](C)C(=O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)(C)COC(=O)NC)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O
InChIInChI=1S/C64H112N12O14/c1-26-28-29-39(13)50(77)48-54(80)68-43(27-2)59(85)71(20)42(16)58(84)76(25)51(64(17,18)33-90-63(89)65-19)56(82)69-47(37(9)10)62(88)72(21)44(30-34(3)4)53(79)66-40(14)52(78)67-41(15)57(83)73(22)45(31-35(5)6)60(86)74(23)46(32-36(7)8)61(87)75(24)49(38(11)12)55(81)70-48/h26,28,34-49,51H,27,29-33H2,1-25H3,(H,65,89)(H,66,79)(H,67,78)(H,68,80)(H,69,82)(H,70,81)/b28-26+/t39-,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,51-/m1/s1
InChIKeyPJTTUPKIWYXGSV-AOZTYURUSA-N
MW1273.67 g/mol
LogP2.86
Rot. Bonds16

About [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate

[2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate (PubChem CID 134128227) has the molecular formula C64H112N12O14 and a molecular weight of 1273.67 g/mol. Its IUPAC name is [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate
PubChem CID134128227
Molecular FormulaC64H112N12O14
Molecular Weight1273.67 g/mol
Exact Mass1272.84
IUPAC Name[2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate
SMILESC/C=C/C[C@@H](C)C(=O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)(C)COC(=O)NC)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O
InChIInChI=1S/C64H112N12O14/c1-26-28-29-39(13)50(77)48-54(80)68-43(27-2)59(85)71(20)42(16)58(84)76(25)51(64(17,18)33-90-63(89)65-19)56(82)69-47(37(9)10)62(88)72(21)44(30-34(3)4)53(79)66-40(14)52(78)67-41(15)57(83)73(22)45(31-35(5)6)60(86)74(23)46(32-36(7)8)61(87)75(24)49(38(11)12)55(81)70-48/h26,28,34-49,51H,27,29-33H2,1-25H3,(H,65,89)(H,66,79)(H,67,78)(H,68,80)(H,69,82)(H,70,81)/b28-26+/t39-,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,51-/m1/s1
InChIKeyPJTTUPKIWYXGSV-AOZTYURUSA-N
XLogP2.86
TPSA322.76 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001273.67
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate?
The IUPAC name of [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate (CID 134128227) is [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate.
What is the SMILES notation for [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate?
The canonical SMILES for [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate is C/C=C/C[C@@H](C)C(=O)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)(C)COC(=O)NC)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC1=O.
What is the InChIKey of [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate?
The InChIKey is PJTTUPKIWYXGSV-AOZTYURUSA-N. The full InChI is InChI=1S/C64H112N12O14/c1-26-28-29-39(13)50(77)48-54(80)68-43(27-2)59(85)71(20)42(16)58(84)76(25)51(64(17,18)33-90-63(89)65-19)56(82)69-47(37(9)10)62(88)72(21)44(30-34(3)4)53(79)66-40(14)52(78)67-41(15)57(83)73(22)45(31-35(5)6)60(86)74(23)46(32-36(7)8)61(87)75(24)49(38(11)12)55(81)70-48/h26,28,34-49,51H,27,29-33H2,1-25H3,(H,65,89)(H,66,79)(H,67,78)(H,68,80)(H,69,82)(H,70,81)/b28-26+/t39-,40+,41-,42-,43+,44+,45+,46+,47+,48+,49+,51-/m1/s1.
What are the key properties of [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate?
[2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate has a molecular weight of 1273.67 g/mol, XLogP of 2.86, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,5S,8S,11S,14R,17S,20S,23S,26S,29S,32R)-29-ethyl-1,7,11,14,16,19,22,31,32-nonamethyl-26-[(E,2R)-2-methylhex-4-enoyl]-8,17,20-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-5,23-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylpropyl] N-methylcarbamate is sourced from PubChem (CID 134128227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).