methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate

C62H112N10O14 — CID 59434693

IUPACmethyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
SMILESC/C=C/C[C@@H](C)[C@@H](OC)[C@@H](C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)OC)N(C)C(=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](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C62H112N10O14/c1-27-29-30-40(13)51(85-26)50(54(76)65-43(28-2)56(78)67(19)34-47(73)84-25)72(24)60(82)49(39(11)12)71(23)58(80)46(33-37(7)8)70(22)57(79)45(32-36(5)6)69(21)55(77)42(15)64-52(74)41(14)63-53(75)44(31-35(3)4)68(20)59(81)48(38(9)10)66-61(83)86-62(16,17)18/h27,29,35-46,48-51H,28,30-34H2,1-26H3,(H,63,75)(H,64,74)(H,65,76)(H,66,83)/b29-27+/t40-,41+,42-,43+,44-,45+,46+,48+,49+,50+,51-/m1/s1
InChIKeyJKTIOFNOTBCYSP-VKOBDMLYSA-N
MW1221.63 g/mol
LogP4.62
Rot. Bonds34

About methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate

methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate (PubChem CID 59434693) has the molecular formula C62H112N10O14 and a molecular weight of 1221.63 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
PubChem CID59434693
Molecular FormulaC62H112N10O14
Molecular Weight1221.63 g/mol
Exact Mass1220.84
IUPAC Namemethyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate
SMILESC/C=C/C[C@@H](C)[C@@H](OC)[C@@H](C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)OC)N(C)C(=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](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C62H112N10O14/c1-27-29-30-40(13)51(85-26)50(54(76)65-43(28-2)56(78)67(19)34-47(73)84-25)72(24)60(82)49(39(11)12)71(23)58(80)46(33-37(7)8)70(22)57(79)45(32-36(5)6)69(21)55(77)42(15)64-52(74)41(14)63-53(75)44(31-35(3)4)68(20)59(81)48(38(9)10)66-61(83)86-62(16,17)18/h27,29,35-46,48-51H,28,30-34H2,1-26H3,(H,63,75)(H,64,74)(H,65,76)(H,66,83)/b29-27+/t40-,41+,42-,43+,44-,45+,46+,48+,49+,50+,51-/m1/s1
InChIKeyJKTIOFNOTBCYSP-VKOBDMLYSA-N
XLogP4.62
TPSA283.02 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.63
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate with MolForge

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Related Compounds

Cyclosporin A
CID 5284373
Voclosporin
CID 6918486
Geclosporin
CID 6475296
Alisporivir
CID 11513676
(Melle-4)cyclosporin
CID 6473876
Cyclosporin H
CID 6476564
Cyclosporin C
CID 5287817
Cyclosporine (USP)
CID 5280754
Oxeclosporin
CID 6436153
30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 6435893
Cyclosporin D
CID 5287819
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-Ethyl-33-((E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl)-9-(2-hydroxy-2-methyl-propyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
CID 10260788

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate (CID 59434693) is methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate is C/C=C/C[C@@H](C)[C@@H](OC)[C@@H](C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)OC)N(C)C(=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](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate?
The InChIKey is JKTIOFNOTBCYSP-VKOBDMLYSA-N. The full InChI is InChI=1S/C62H112N10O14/c1-27-29-30-40(13)51(85-26)50(54(76)65-43(28-2)56(78)67(19)34-47(73)84-25)72(24)60(82)49(39(11)12)71(23)58(80)46(33-37(7)8)70(22)57(79)45(32-36(5)6)69(21)55(77)42(15)64-52(74)41(14)63-53(75)44(31-35(3)4)68(20)59(81)48(38(9)10)66-61(83)86-62(16,17)18/h27,29,35-46,48-51H,28,30-34H2,1-26H3,(H,63,75)(H,64,74)(H,65,76)(H,66,83)/b29-27+/t40-,41+,42-,43+,44-,45+,46+,48+,49+,50+,51-/m1/s1.
What are the key properties of methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate?
methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate has a molecular weight of 1221.63 g/mol, XLogP of 4.62, 34 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-[[(E,2S,3R,4R)-3-methoxy-4-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2R)-2-[[(2S)-2-[[(2R)-4-methyl-2-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoyl]amino]butanoyl]amino]oct-6-enoyl]amino]butanoyl]-methylamino]acetate is sourced from PubChem (CID 59434693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).