prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

C163H216N12O35Si — CID 159703395

IUPACprop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
SMILESC=CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)OCC=C)C(C)C)cc4)c(C(=O)N4C=C(C)CC4CC)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C.C=CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCC=C)C(C)C)cc4)c(C(=O)N4C=C(C)CC4CO)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO)cc1)C(C)C
InChIInChI=1S/C85H116N6O17Si.C78H100N6O18/c1-19-22-26-66(92)43-67(53(4)5)79(96)86-58(11)73(93)41-60-27-31-62(32-28-60)50-106-83(100)88-71-46-75(57(10)40-69(71)81(98)91-49-56(9)39-65(91)52-108-109(17,18)85(13,14)15)103-36-24-23-25-37-104-77-47-72(70(44-76(77)102-16)82(99)90-48-55(8)38-64(90)21-3)89-84(101)107-51-63-33-29-61(30-34-63)42-74(94)59(12)87-80(97)68(54(6)7)45-78(95)105-35-20-2;1-13-15-19-60(87)36-61(47(3)4)73(91)79-52(10)67(88)34-54-20-24-56(25-21-54)45-101-77(95)81-65-39-69(51(9)33-63(65)75(93)83-41-49(7)31-58(83)43-85)98-29-17-16-18-30-99-71-40-66(64(37-70(71)97-12)76(94)84-42-50(8)32-59(84)44-86)82-78(96)102-46-57-26-22-55(23-27-57)35-68(89)53(11)80-74(92)62(48(5)6)38-72(90)100-28-14-2/h19-20,27-34,40,44,46-49,53-54,58-59,64-65,67-68H,1-2,21-26,35-39,41-43,45,50-52H2,3-18H3,(H,86,96)(H,87,97)(H,88,100)(H,89,101);13-14,20-27,33,37,39-42,47-48,52-53,58-59,61-62,85-86H,1-2,15-19,28-32,34-36,38,43-46H2,3-12H3,(H,79,91)(H,80,92)(H,81,95)(H,82,96)/t58-,59-,64?,65-,67-,68?;52-,53-,58-,59?,61-,62-/m00/s1
InChIKeyMXXFSGMHADDMDA-JUESBUMWSA-N
MW2931.66 g/mol
LogP26.79
Rot. Bonds82

About prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate

prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (PubChem CID 159703395) has the molecular formula C163H216N12O35Si and a molecular weight of 2931.66 g/mol. Its IUPAC name is prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Nameprop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
PubChem CID159703395
Molecular FormulaC163H216N12O35Si
Molecular Weight2931.66 g/mol
Exact Mass2929.53
IUPAC Nameprop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
SMILESC=CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)OCC=C)C(C)C)cc4)c(C(=O)N4C=C(C)CC4CC)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C.C=CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCC=C)C(C)C)cc4)c(C(=O)N4C=C(C)CC4CO)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO)cc1)C(C)C
InChIInChI=1S/C85H116N6O17Si.C78H100N6O18/c1-19-22-26-66(92)43-67(53(4)5)79(96)86-58(11)73(93)41-60-27-31-62(32-28-60)50-106-83(100)88-71-46-75(57(10)40-69(71)81(98)91-49-56(9)39-65(91)52-108-109(17,18)85(13,14)15)103-36-24-23-25-37-104-77-47-72(70(44-76(77)102-16)82(99)90-48-55(8)38-64(90)21-3)89-84(101)107-51-63-33-29-61(30-34-63)42-74(94)59(12)87-80(97)68(54(6)7)45-78(95)105-35-20-2;1-13-15-19-60(87)36-61(47(3)4)73(91)79-52(10)67(88)34-54-20-24-56(25-21-54)45-101-77(95)81-65-39-69(51(9)33-63(65)75(93)83-41-49(7)31-58(83)43-85)98-29-17-16-18-30-99-71-40-66(64(37-70(71)97-12)76(94)84-42-50(8)32-59(84)44-86)82-78(96)102-46-57-26-22-55(23-27-57)35-68(89)53(11)80-74(92)62(48(5)6)38-72(90)100-28-14-2/h19-20,27-34,40,44,46-49,53-54,58-59,64-65,67-68H,1-2,21-26,35-39,41-43,45,50-52H2,3-18H3,(H,86,96)(H,87,97)(H,88,100)(H,89,101);13-14,20-27,33,37,39-42,47-48,52-53,58-59,61-62,85-86H,1-2,15-19,28-32,34-36,38,43-46H2,3-12H3,(H,79,91)(H,80,92)(H,81,95)(H,82,96)/t58-,59-,64?,65-,67-,68?;52-,53-,58-,59?,61-,62-/m00/s1
InChIKeyMXXFSGMHADDMDA-JUESBUMWSA-N
XLogP26.79
TPSA611.05 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds82
Heavy Atoms211
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002931.66
LogP ≤ 526.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The IUPAC name of prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate (CID 159703395) is prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is C=CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)C(CC(=O)OCC=C)C(C)C)cc4)c(C(=O)N4C=C(C)CC4CC)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C.C=CCCC(=O)C[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(COC(=O)Nc2cc(OCCCCCOc3cc(NC(=O)OCc4ccc(CC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCC=C)C(C)C)cc4)c(C(=O)N4C=C(C)CC4CO)cc3OC)c(C)cc2C(=O)N2C=C(C)C[C@H]2CO)cc1)C(C)C.
What is the InChIKey of prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
The InChIKey is MXXFSGMHADDMDA-JUESBUMWSA-N. The full InChI is InChI=1S/C85H116N6O17Si.C78H100N6O18/c1-19-22-26-66(92)43-67(53(4)5)79(96)86-58(11)73(93)41-60-27-31-62(32-28-60)50-106-83(100)88-71-46-75(57(10)40-69(71)81(98)91-49-56(9)39-65(91)52-108-109(17,18)85(13,14)15)103-36-24-23-25-37-104-77-47-72(70(44-76(77)102-16)82(99)90-48-55(8)38-64(90)21-3)89-84(101)107-51-63-33-29-61(30-34-63)42-74(94)59(12)87-80(97)68(54(6)7)45-78(95)105-35-20-2;1-13-15-19-60(87)36-61(47(3)4)73(91)79-52(10)67(88)34-54-20-24-56(25-21-54)45-101-77(95)81-65-39-69(51(9)33-63(65)75(93)83-41-49(7)31-58(83)43-85)98-29-17-16-18-30-99-71-40-66(64(37-70(71)97-12)76(94)84-42-50(8)32-59(84)44-86)82-78(96)102-46-57-26-22-55(23-27-57)35-68(89)53(11)80-74(92)62(48(5)6)38-72(90)100-28-14-2/h19-20,27-34,40,44,46-49,53-54,58-59,64-65,67-68H,1-2,21-26,35-39,41-43,45,50-52H2,3-18H3,(H,86,96)(H,87,97)(H,88,100)(H,89,101);13-14,20-27,33,37,39-42,47-48,52-53,58-59,61-62,85-86H,1-2,15-19,28-32,34-36,38,43-46H2,3-12H3,(H,79,91)(H,80,92)(H,81,95)(H,82,96)/t58-,59-,64?,65-,67-,68?;52-,53-,58-,59?,61-,62-/m00/s1.
What are the key properties of prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate?
prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 2931.66 g/mol, XLogP of 26.79, 82 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 159703395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).