[(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate

C68H100N8O18S — CID 134298373

About [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate

[(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate (PubChem CID 134298373) has the molecular formula C68H100N8O18S and a molecular weight of 1349.65 g/mol. Its IUPAC name is [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate
• PubChem CID: 134298373
• Molecular Formula: C68H100N8O18S
• Molecular Weight: 1349.65 g/mol
• Exact Mass: 1348.69
• IUPAC Name: [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate
• SMILES: C=CC(=O)O[C@@H]1CC(OC(=O)CCSCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)N(C)C(C(=O)NCC(=O)N(C)C([C@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)cc2)C(C)C)C[C@H](OC(=O)C=C)C1
• InChI: InChI=1S/C68H100N8O18S/c1-15-42(8)62(52(89-13)35-55(79)76-30-21-24-51(76)64(90-14)43(9)65(85)71-44(10)63(84)46-22-19-18-20-23-46)74(11)56(80)37-70-67(87)61(41(6)7)75(12)68(88)91-38-45-25-27-47(28-26-45)72-53(77)36-69-66(86)60(40(4)5)73-54(78)39-95-31-29-59(83)94-50-33-48(92-57(81)16-2)32-49(34-50)93-58(82)17-3/h16-20,22-23,25-28,40-44,48-52,60-64,84H,2-3,15,21,24,29-39H2,1,4-14H3,(H,69,86)(H,70,87)(H,71,85)(H,72,77)(H,73,78)/t42-,43-,44-,48-,49+,50?,51+,52-,60?,61?,62?,63-,64-/m1/s1
• InChIKey: SPMBQXDRVDUYKU-RQLCBWCGSA-N
• XLogP: 5.16
• TPSA: 333.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 37
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate?

The IUPAC name of [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate (CID 134298373) is [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate.

What is the SMILES notation for [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate?

The canonical SMILES for [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate is C=CC(=O)O[C@@H]1CC(OC(=O)CCSCC(=O)NC(C(=O)NCC(=O)Nc2ccc(COC(=O)N(C)C(C(=O)NCC(=O)N(C)C([C@H](C)CC)[C@@H](CC(=O)N3CCC[C@H]3[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c3ccccc3)OC)C(C)C)cc2)C(C)C)C[C@H](OC(=O)C=C)C1.

What is the InChIKey of [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate?

The InChIKey is SPMBQXDRVDUYKU-RQLCBWCGSA-N. The full InChI is InChI=1S/C68H100N8O18S/c1-15-42(8)62(52(89-13)35-55(79)76-30-21-24-51(76)64(90-14)43(9)65(85)71-44(10)63(84)46-22-19-18-20-23-46)74(11)56(80)37-70-67(87)61(41(6)7)75(12)68(88)91-38-45-25-27-47(28-26-45)72-53(77)36-69-66(86)60(40(4)5)73-54(78)39-95-31-29-59(83)94-50-33-48(92-57(81)16-2)32-49(34-50)93-58(82)17-3/h16-20,22-23,25-28,40-44,48-52,60-64,84H,2-3,15,21,24,29-39H2,1,4-14H3,(H,69,86)(H,70,87)(H,71,85)(H,72,77)(H,73,78)/t42-,43-,44-,48-,49+,50?,51+,52-,60?,61?,62?,63-,64-/m1/s1.

What are the key properties of [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate?

[(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate has a molecular weight of 1349.65 g/mol, XLogP of 5.16, 37 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-3,5-di(prop-2-enoyloxy)cyclohexyl] 3-[2-[[1-[[2-[4-[[[1-[[2-[[(3R,5R)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 134298373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).