cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)]

C65H115N11O14 — CID 140613595

IUPACmethyl 2-[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]acetate
SMILESCC[C@H]1C(=O)N(C(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)CC(=O)OC)C
InChIInChI=1S/C65H115N11O14/c1-26-28-29-41(15)54(78)53-58(82)68-44(27-2)60(84)73(21)49(34-50(77)90-25)62(86)70(18)46(31-36(5)6)57(81)69-51(39(11)12)64(88)71(19)45(30-35(3)4)56(80)66-42(16)55(79)67-43(17)59(83)72(20)47(32-37(7)8)61(85)74(22)48(33-38(9)10)63(87)75(23)52(40(13)14)65(89)76(53)24/h26,28,35-49,51-54,78H,27,29-34H2,1-25H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/b28-26+/t41-,42+,43-,44+,45+,46+,47+,48+,49?,51+,52+,53+,54-/m1/s1
InChIKeyYZHXFNIEHXEGOA-NLXZCSPSSA-N
MW1274.70 g/mol
LogP7.40
Rot. Bonds18

About cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)]

cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)] (PubChem CID 140613595) has the molecular formula C65H115N11O14 and a molecular weight of 1274.70 g/mol. Its IUPAC name is methyl 2-[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]acetate.

Molecular Properties

Compound Namecyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)]
PubChem CID140613595
Molecular FormulaC65H115N11O14
Molecular Weight1274.70 g/mol
Exact Mass1273.86
IUPAC Namemethyl 2-[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]acetate
SMILESCC[C@H]1C(=O)N(C(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)CC(=O)OC)C
InChIInChI=1S/C65H115N11O14/c1-26-28-29-41(15)54(78)53-58(82)68-44(27-2)60(84)73(21)49(34-50(77)90-25)62(86)70(18)46(31-36(5)6)57(81)69-51(39(11)12)64(88)71(19)45(30-35(3)4)56(80)66-42(16)55(79)67-43(17)59(83)72(20)47(32-37(7)8)61(85)74(22)48(33-38(9)10)63(87)75(23)52(40(13)14)65(89)76(53)24/h26,28,35-49,51-54,78H,27,29-34H2,1-25H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/b28-26+/t41-,42+,43-,44+,45+,46+,47+,48+,49?,51+,52+,53+,54-/m1/s1
InChIKeyYZHXFNIEHXEGOA-NLXZCSPSSA-N
XLogP7.40
TPSA305.00 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms90
Complexity2500

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.70
LogP ≤ 57.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)] with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)]?
The IUPAC name of cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)] (CID 140613595) is methyl 2-[(5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]acetate.
What is the SMILES notation for cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)]?
The canonical SMILES for cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)] is CC[C@H]1C(=O)N(C(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)CC(=O)OC)C.
What is the InChIKey of cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)]?
The InChIKey is YZHXFNIEHXEGOA-NLXZCSPSSA-N. The full InChI is InChI=1S/C65H115N11O14/c1-26-28-29-41(15)54(78)53-58(82)68-44(27-2)60(84)73(21)49(34-50(77)90-25)62(86)70(18)46(31-36(5)6)57(81)69-51(39(11)12)64(88)71(19)45(30-35(3)4)56(80)66-42(16)55(79)67-43(17)59(83)72(20)47(32-37(7)8)61(85)74(22)48(33-38(9)10)63(87)75(23)52(40(13)14)65(89)76(53)24/h26,28,35-49,51-54,78H,27,29-34H2,1-25H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/b28-26+/t41-,42+,43-,44+,45+,46+,47+,48+,49?,51+,52+,53+,54-/m1/s1.
What are the key properties of cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)]?
cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)] has a molecular weight of 1274.70 g/mol, XLogP of 7.40, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for cyclo[Abu-DL-N(Me)Asp(OMe)-N(Me)Leu-Val-N(Me)Leu-Ala-D-Ala-N(Me)Leu-N(Me)Leu-N(Me)Val-N(Me)Bmt(E)] is sourced from PubChem (CID 140613595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).