[(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C68H101N9O17 — CID 86272171

About [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

[(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 86272171) has the molecular formula C68H101N9O17 and a molecular weight of 1316.60 g/mol. Its IUPAC name is [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
• PubChem CID: 86272171
• Molecular Formula: C68H101N9O17
• Molecular Weight: 1316.60 g/mol
• Exact Mass: 1315.73
• IUPAC Name: [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
• SMILES: CCC(C)[C@@H]([C@@H](CC(=O)N1CC[C@@H]([C@H](OC)[C@@H](C)C(=O)NCCc2ccccc2)C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CO)NC(=O)[C@@H](NC(=O)OCOC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C(C)C)cc1)C(C)C
• InChI: InChI=1S/C68H101N9O17/c1-14-43(8)59(52(90-12)34-55(81)76-33-31-49(36-76)60(91-13)44(9)61(82)69-32-30-45-18-16-15-17-19-45)74(10)65(86)57(41(4)5)72-64(85)58(42(6)7)75(11)68(89)92-38-47-22-26-50(27-23-47)70-62(83)51(37-78)71-63(84)56(40(2)3)73-67(88)94-39-93-66(87)48-24-20-46(21-25-48)35-77-53(79)28-29-54(77)80/h15-19,22-23,26-29,40-44,46,48-49,51-52,56-60,78H,14,20-21,24-25,30-39H2,1-13H3,(H,69,82)(H,70,83)(H,71,84)(H,72,85)(H,73,88)/t43?,44-,46?,48?,49-,51?,52-,56+,57+,58+,59+,60-/m1/s1
• InChIKey: SLDGUSNAKLRZPE-GJJAACMNSA-N
• XLogP: 4.96
• TPSA: 327.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.60
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The IUPAC name of [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 86272171) is [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The canonical SMILES for [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is CCC(C)[C@@H]([C@@H](CC(=O)N1CC[C@@H]([C@H](OC)[C@@H](C)C(=O)NCCc2ccccc2)C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)C(CO)NC(=O)[C@@H](NC(=O)OCOC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)C(C)C)cc1)C(C)C.

What is the InChIKey of [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The InChIKey is SLDGUSNAKLRZPE-GJJAACMNSA-N. The full InChI is InChI=1S/C68H101N9O17/c1-14-43(8)59(52(90-12)34-55(81)76-33-31-49(36-76)60(91-13)44(9)61(82)69-32-30-45-18-16-15-17-19-45)74(10)65(86)57(41(4)5)72-64(85)58(42(6)7)75(11)68(89)92-38-47-22-26-50(27-23-47)70-62(83)51(37-78)71-63(84)56(40(2)3)73-67(88)94-39-93-66(87)48-24-20-46(21-25-48)35-77-53(79)28-29-54(77)80/h15-19,22-23,26-29,40-44,46,48-49,51-52,56-60,78H,14,20-21,24-25,30-39H2,1-13H3,(H,69,82)(H,70,83)(H,71,84)(H,72,85)(H,73,88)/t43?,44-,46?,48?,49-,51?,52-,56+,57+,58+,59+,60-/m1/s1.

What are the key properties of [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

[(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 1316.60 g/mol, XLogP of 4.96, 34 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[3-hydroxy-1-[4-[[[(2S)-1-[[(2S)-1-[[(3R,4S)-3-methoxy-1-[(3R)-3-[(1S,2R)-1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxymethyl 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 86272171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).