[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate

C175H256Cl2N14O29 — CID 159757711

IUPAC[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
SMILESC/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)[C@H](O)O1)C(C)(C)C)OC(=O)NC(C)C.CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)OC(=O)NC(C)C.CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)OC(C)C.CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)N(c2ccccc2)C(C)C)C(C)(C)C)OC1=O.CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)O[C@H]1O
InChIInChI=1S/C40H54ClN3O6.C34H52ClN3O6.C34H53N3O6.C34H49N3O6.C33H48N2O5/c1-27(2)44(32-17-11-10-12-18-32)39(48)49-33(23-22-31(6)41)19-15-25-42-37(46)36(40(7,8)9)43-35(45)20-14-13-16-28(3)26-30(5)34-24-21-29(4)38(47)50-34;1-22(2)37-33(42)43-27(18-17-26(6)35)14-12-20-36-31(40)30(34(7,8)9)38-29(39)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(41)44-28;2*1-10-11-16-27(42-33(41)36-23(2)3)17-14-21-35-31(39)30(34(7,8)9)37-29(38)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(40)43-28;1-10-11-16-27(39-23(2)3)17-14-21-34-31(37)30(33(7,8)9)35-29(36)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(38)40-28/h10-18,20-22,25-27,30,33-34,36H,19,23-24H2,1-9H3,(H,42,46)(H,43,45);10-13,15-17,20-22,25,27-28,30,32,41H,14,18-19H2,1-9H3,(H,36,40)(H,37,42)(H,38,39);10-15,18-19,21-23,26-28,30,32,40H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,34,37)(H,35,36)/b16-13-,20-14-,25-15-,28-26+,31-22+;13-10-,15-11-,20-12-,23-21+,26-17+;11-10-,15-12-,18-13-,21-14-,24-22+;2*15-12-,18-13-,21-14-,24-22+/t30-,33+,34-,36+;25-,27+,28-,30+,32+;26-,27-,28-,30+,32+;2*26-,27-,28-,30+/m00000/s1
InChIKeyNEMCFVNULFAOGO-ACNKUBTDSA-N
MW3090.95 g/mol
LogP31.63
Rot. Bonds69

About [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate

[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate (PubChem CID 159757711) has the molecular formula C175H256Cl2N14O29 and a molecular weight of 3090.95 g/mol. Its IUPAC name is [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
PubChem CID159757711
Molecular FormulaC175H256Cl2N14O29
Molecular Weight3090.95 g/mol
Exact Mass3087.84
IUPAC Name[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate
SMILESC/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)[C@H](O)O1)C(C)(C)C)OC(=O)NC(C)C.CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)OC(=O)NC(C)C.CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)OC(C)C.CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)N(c2ccccc2)C(C)C)C(C)(C)C)OC1=O.CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)O[C@H]1O
InChIInChI=1S/C40H54ClN3O6.C34H52ClN3O6.C34H53N3O6.C34H49N3O6.C33H48N2O5/c1-27(2)44(32-17-11-10-12-18-32)39(48)49-33(23-22-31(6)41)19-15-25-42-37(46)36(40(7,8)9)43-35(45)20-14-13-16-28(3)26-30(5)34-24-21-29(4)38(47)50-34;1-22(2)37-33(42)43-27(18-17-26(6)35)14-12-20-36-31(40)30(34(7,8)9)38-29(39)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(41)44-28;2*1-10-11-16-27(42-33(41)36-23(2)3)17-14-21-35-31(39)30(34(7,8)9)37-29(38)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(40)43-28;1-10-11-16-27(39-23(2)3)17-14-21-34-31(37)30(33(7,8)9)35-29(36)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(38)40-28/h10-18,20-22,25-27,30,33-34,36H,19,23-24H2,1-9H3,(H,42,46)(H,43,45);10-13,15-17,20-22,25,27-28,30,32,41H,14,18-19H2,1-9H3,(H,36,40)(H,37,42)(H,38,39);10-15,18-19,21-23,26-28,30,32,40H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,34,37)(H,35,36)/b16-13-,20-14-,25-15-,28-26+,31-22+;13-10-,15-11-,20-12-,23-21+,26-17+;11-10-,15-12-,18-13-,21-14-,24-22+;2*15-12-,18-13-,21-14-,24-22+/t30-,33+,34-,36+;25-,27+,28-,30+,32+;26-,27-,28-,30+,32+;2*26-,27-,28-,30+/m00000/s1
InChIKeyNEMCFVNULFAOGO-ACNKUBTDSA-N
XLogP31.63
TPSA582.58 Ų
H-Bond Donors15
H-Bond Acceptors29
Rotatable Bonds69
Heavy Atoms220
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003090.95
LogP ≤ 531.63
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1029

Analyze [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate with MolForge

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What is the IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate (CID 159757711) is [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate is C/C=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)[C@H](O)O1)C(C)(C)C)OC(=O)NC(C)C.CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)OC(=O)NC(C)C.CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)/C=C\C=C/C(C)=C/[C@H](C)[C@@H]1CC=C(C)C(=O)O1)C(C)(C)C)OC(C)C.CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)N(c2ccccc2)C(C)C)C(C)(C)C)OC1=O.CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(=O)NC(C)C)C(C)(C)C)O[C@H]1O.
What is the InChIKey of [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?
The InChIKey is NEMCFVNULFAOGO-ACNKUBTDSA-N. The full InChI is InChI=1S/C40H54ClN3O6.C34H52ClN3O6.C34H53N3O6.C34H49N3O6.C33H48N2O5/c1-27(2)44(32-17-11-10-12-18-32)39(48)49-33(23-22-31(6)41)19-15-25-42-37(46)36(40(7,8)9)43-35(45)20-14-13-16-28(3)26-30(5)34-24-21-29(4)38(47)50-34;1-22(2)37-33(42)43-27(18-17-26(6)35)14-12-20-36-31(40)30(34(7,8)9)38-29(39)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(41)44-28;2*1-10-11-16-27(42-33(41)36-23(2)3)17-14-21-35-31(39)30(34(7,8)9)37-29(38)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(40)43-28;1-10-11-16-27(39-23(2)3)17-14-21-34-31(37)30(33(7,8)9)35-29(36)18-13-12-15-24(4)22-26(6)28-20-19-25(5)32(38)40-28/h10-18,20-22,25-27,30,33-34,36H,19,23-24H2,1-9H3,(H,42,46)(H,43,45);10-13,15-17,20-22,25,27-28,30,32,41H,14,18-19H2,1-9H3,(H,36,40)(H,37,42)(H,38,39);10-15,18-19,21-23,26-28,30,32,40H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,35,39)(H,36,41)(H,37,38);12-15,18-19,21-23,26-28,30H,16-17,20H2,1-9H3,(H,34,37)(H,35,36)/b16-13-,20-14-,25-15-,28-26+,31-22+;13-10-,15-11-,20-12-,23-21+,26-17+;11-10-,15-12-,18-13-,21-14-,24-22+;2*15-12-,18-13-,21-14-,24-22+/t30-,33+,34-,36+;25-,27+,28-,30+,32+;26-,27-,28-,30+,32+;2*26-,27-,28-,30+/m00000/s1.
What are the key properties of [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate?
[(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate has a molecular weight of 3090.95 g/mol, XLogP of 31.63, 69 rotatable bonds, 15 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,4R,6E)-7-chloro-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]octa-1,6-dien-4-yl] N-phenyl-N-propan-2-ylcarbamate;[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate;[(Z,4R)-1-[[(2S)-3,3-dimethyl-2-[[(2Z,4Z,6E,8S)-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienoyl]amino]butanoyl]amino]oct-1-en-6-yn-4-yl] N-propan-2-ylcarbamate;(2Z,4Z,6E,8S)-N-[(2S)-3,3-dimethyl-1-oxo-1-[[(Z,4R)-4-propan-2-yloxyoct-1-en-6-ynyl]amino]butan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide;[(1Z,4S,6Z)-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S,6R)-6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 159757711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).