methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate

C48H78N6O21 — CID 132938689

About methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate

methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate (PubChem CID 132938689) has the molecular formula C48H78N6O21 and a molecular weight of 1075.17 g/mol. Its IUPAC name is methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate
• PubChem CID: 132938689
• Molecular Formula: C48H78N6O21
• Molecular Weight: 1075.17 g/mol
• Exact Mass: 1074.52
• IUPAC Name: methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate
• SMILES: COC(=O)CCNC(=O)C[C@H](NC(=O)CCNC(=O)C[C@H](NC(=O)CCNC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C48H78N6O21/c1-45(2,3)75-44(61)54-25(34-37-40(43(65-13)68-34)74-48(8,9)71-37)22-30(59)50-18-15-27(56)52-23(32-35-38(41(63-11)66-32)72-46(4,5)69-35)20-28(57)49-17-14-26(55)53-24(21-29(58)51-19-16-31(60)62-10)33-36-39(42(64-12)67-33)73-47(6,7)70-36/h23-25,32-43H,14-22H2,1-13H3,(H,49,57)(H,50,59)(H,51,58)(H,52,56)(H,53,55)(H,54,61)/t23-,24-,25-,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: CKHAHWBXJXIHJP-OMLYODRGSA-N
• XLogP: -0.61
• TPSA: 320.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.17
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate?

The IUPAC name of methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate (CID 132938689) is methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate?

The canonical SMILES for methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate is COC(=O)CCNC(=O)C[C@H](NC(=O)CCNC(=O)C[C@H](NC(=O)CCNC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21)[C@H]1O[C@H](OC)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate?

The InChIKey is CKHAHWBXJXIHJP-OMLYODRGSA-N. The full InChI is InChI=1S/C48H78N6O21/c1-45(2,3)75-44(61)54-25(34-37-40(43(65-13)68-34)74-48(8,9)71-37)22-30(59)50-18-15-27(56)52-23(32-35-38(41(63-11)66-32)72-46(4,5)69-35)20-28(57)49-17-14-26(55)53-24(21-29(58)51-19-16-31(60)62-10)33-36-39(42(64-12)67-33)73-47(6,7)70-36/h23-25,32-43H,14-22H2,1-13H3,(H,49,57)(H,50,59)(H,51,58)(H,52,56)(H,53,55)(H,54,61)/t23-,24-,25-,32+,33+,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1.

What are the key properties of methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate?

methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate has a molecular weight of 1075.17 g/mol, XLogP of -0.61, 24 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[3-[[(3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 132938689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).