[[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C52H80N6O12 — CID 86272172

About [[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

[[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 86272172) has the molecular formula C52H80N6O12 and a molecular weight of 981.24 g/mol. Its IUPAC name is [[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
• PubChem CID: 86272172
• Molecular Formula: C52H80N6O12
• Molecular Weight: 981.24 g/mol
• Exact Mass: 980.58
• IUPAC Name: [[(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 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)OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(C)C
• InChI: InChI=1S/C52H80N6O12/c1-12-34(6)46(40(67-10)28-43(61)57-27-25-39(30-57)47(68-11)35(7)48(62)53-26-24-36-16-14-13-15-17-36)55(8)50(64)44(32(2)3)54-49(63)45(33(4)5)56(9)52(66)70-31-69-51(65)38-20-18-37(19-21-38)29-58-41(59)22-23-42(58)60/h13-17,22-23,32-35,37-40,44-47H,12,18-21,24-31H2,1-11H3,(H,53,62)(H,54,63)/t34?,35-,37?,38?,39-,40-,44+,45+,46+,47-/m1/s1
• InChIKey: KORKEELYNOSYGP-UMLZPZKGSA-N
• XLogP: 4.59
• TPSA: 210.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.24
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The IUPAC name of [[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 86272172) is [[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The canonical SMILES for [[(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 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)OCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)C(C)C.

What is the InChIKey of [[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

The InChIKey is KORKEELYNOSYGP-UMLZPZKGSA-N. The full InChI is InChI=1S/C52H80N6O12/c1-12-34(6)46(40(67-10)28-43(61)57-27-25-39(30-57)47(68-11)35(7)48(62)53-26-24-36-16-14-13-15-17-36)55(8)50(64)44(32(2)3)54-49(63)45(33(4)5)56(9)52(66)70-31-69-51(65)38-20-18-37(19-21-38)29-58-41(59)22-23-42(58)60/h13-17,22-23,32-35,37-40,44-47H,12,18-21,24-31H2,1-11H3,(H,53,62)(H,54,63)/t34?,35-,37?,38?,39-,40-,44+,45+,46+,47-/m1/s1.

What are the key properties of [[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?

[[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 981.24 g/mol, XLogP of 4.59, 25 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(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 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 86272172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).