[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C69H109N7O21S — CID 148801657

IUPAC[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCSCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)C[C@@H]2C[C@@]3(CO3)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]3O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]3C)O2)cc1)C(C)C
InChIInChI=1S/C69H109N7O21S/c1-46(2)64(76-62(81)23-27-87-29-31-89-33-35-91-37-38-92-36-34-90-32-30-88-28-26-71-63(82)44-98-8)58(79)40-53(11-9-24-72-67(70)85)66(84)74-54-18-16-52(17-19-54)43-93-68(86)73-25-10-12-55(78)41-56-42-69(45-94-69)65(83)60(97-56)21-14-47(3)13-20-59-48(4)39-57(50(6)96-59)75-61(80)22-15-49(5)95-51(7)77/h13-19,21-22,46,48-50,53,56-57,59-60,64-65,83H,9-12,20,23-45H2,1-8H3,(H,71,82)(H,73,86)(H,74,84)(H,75,80)(H,76,81)(H3,70,72,85)/b21-14+,22-15-,47-13+/t48-,49-,50+,53+,56+,57+,59-,60+,64-,65+,69+/m0/s1
InChIKeyOODLCQJIMCTQOX-GHWPKDPQSA-N
MW1404.73 g/mol
LogP4.71
Rot. Bonds50

About [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 148801657) has the molecular formula C69H109N7O21S and a molecular weight of 1404.73 g/mol. Its IUPAC name is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
PubChem CID148801657
Molecular FormulaC69H109N7O21S
Molecular Weight1404.73 g/mol
Exact Mass1403.74
IUPAC Name[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILESCSCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)C[C@@H]2C[C@@]3(CO3)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]3O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]3C)O2)cc1)C(C)C
InChIInChI=1S/C69H109N7O21S/c1-46(2)64(76-62(81)23-27-87-29-31-89-33-35-91-37-38-92-36-34-90-32-30-88-28-26-71-63(82)44-98-8)58(79)40-53(11-9-24-72-67(70)85)66(84)74-54-18-16-52(17-19-54)43-93-68(86)73-25-10-12-55(78)41-56-42-69(45-94-69)65(83)60(97-56)21-14-47(3)13-20-59-48(4)39-57(50(6)96-59)75-61(80)22-15-49(5)95-51(7)77/h13-19,21-22,46,48-50,53,56-57,59-60,64-65,83H,9-12,20,23-45H2,1-8H3,(H,71,82)(H,73,86)(H,74,84)(H,75,80)(H,76,81)(H3,70,72,85)/b21-14+,22-15-,47-13+/t48-,49-,50+,53+,56+,57+,59-,60+,64-,65+,69+/m0/s1
InChIKeyOODLCQJIMCTQOX-GHWPKDPQSA-N
XLogP4.71
TPSA376.89 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds50
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001404.73
LogP ≤ 54.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[3-[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-[2-[2-[2-[(2-iodoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]cyclohexyl]-2-oxopropyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 162201038
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[3-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(9-methylsulfanyl-8-oxononanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopropyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[(9-methylsulfanyl-8-oxononanoyl)amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(octanoylamino)-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]carbamate;(Z,4S)-4-hydroxy-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[5-[(2-methylsulfanylacetyl)amino]-2-oxopentyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]pent-2-enamide;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-[5-[(2-methylsulfanylacetyl)amino]-2-oxopentyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] piperidine-1-carboxylate;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(2-oxobutyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] piperidine-1-carboxylate
CID 157071270
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 160809850
acetic acid;[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[3-[[4-[[(2R,5S)-5-amino-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopropyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate;bis(2,5-dioxopyrrolidin-1-yl) heptanedioate;(2,5-dioxopyrrolidin-1-yl) 7-[[(3S,6R)-6-[[4-[[3-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-2-oxopropyl]carbamoyloxymethyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-7-oxoheptanoate
CID 162218925
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[[[4-[[(2S)-2-[[(2S)-2-(6-acetamidohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonylamino]methyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90141407
[4-[[(2S)-2-[[(2S)-2-[6-[(2-bromoacetyl)amino]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 4-[2-[(4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(E,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]piperazine-1-carboxylate
CID 74539441
acetic acid;[4-[[(2R,5S)-5-(6-aminohexanoylamino)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-(aminomethyl)-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;[4-[[(2R,5S)-5-[(9-bromo-8-oxononanoyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methyl]carbamate;(2,5-dioxopyrrolidin-1-yl) 2-bromoacetate;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate
CID 160693853
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[2-[[4-[[4-[[2-[6-[(2-bromoacetyl)amino]hexanoylamino]acetyl]amino]phenyl]methoxycarbonylamino]phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 90123523
[4-[(3S)-3-[[(2S)-9-amino-4-oxo-2-propan-2-ylnonanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl 6-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-5-oxohexanoate
CID 159952483
(Z)-N-[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7S)-7-(aminomethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]-4-methylpent-2-enamide;9H-fluoren-9-ylmethyl N-[6-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[(3R,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]methylcarbamoyloxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-6-oxohexyl]carbamate;methane
CID 160704628
(2,5-dioxopyrrolidin-1-yl) 2-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetate;9H-fluoren-9-ylmethyl (3S)-3-[[(3S)-1-[4-[[4-(aminomethyl)phenyl]carbamoyloxymethyl]phenyl]-6-(carbamoylamino)-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;9H-fluoren-9-ylmethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-[[4-[4-[(3R,4R,5R,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-3,6-dimethyl-5-[[(Z)-4-methylpent-2-enoyl]amino]oxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]-3-oxobutyl]phenyl]carbamoyloxymethyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 158414045
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[[2-[5-[5-[5-(4-acetyloxypent-2-enoylamino)-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]ethoxy]ethoxy]propanoate
CID 123294812

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The IUPAC name of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 148801657) is [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CSCC(=O)NCCOCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)C[C@@H]2C[C@@]3(CO3)[C@H](O)[C@@H](/C=C/C(C)=C/C[C@@H]3O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]3C)O2)cc1)C(C)C.
What is the InChIKey of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
The InChIKey is OODLCQJIMCTQOX-GHWPKDPQSA-N. The full InChI is InChI=1S/C69H109N7O21S/c1-46(2)64(76-62(81)23-27-87-29-31-89-33-35-91-37-38-92-36-34-90-32-30-88-28-26-71-63(82)44-98-8)58(79)40-53(11-9-24-72-67(70)85)66(84)74-54-18-16-52(17-19-54)43-93-68(86)73-25-10-12-55(78)41-56-42-69(45-94-69)65(83)60(97-56)21-14-47(3)13-20-59-48(4)39-57(50(6)96-59)75-61(80)22-15-49(5)95-51(7)77/h13-19,21-22,46,48-50,53,56-57,59-60,64-65,83H,9-12,20,23-45H2,1-8H3,(H,71,82)(H,73,86)(H,74,84)(H,75,80)(H,76,81)(H3,70,72,85)/b21-14+,22-15-,47-13+/t48-,49-,50+,53+,56+,57+,59-,60+,64-,65+,69+/m0/s1.
What are the key properties of [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 1404.73 g/mol, XLogP of 4.71, 50 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-7-[5-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[(2-methylsulfanylacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]-2-oxopentyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 148801657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).