methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate

C35H58N4O15 — CID 102417001

About methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate

methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate (PubChem CID 102417001) has the molecular formula C35H58N4O15 and a molecular weight of 774.86 g/mol. Its IUPAC name is methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate
• PubChem CID: 102417001
• Molecular Formula: C35H58N4O15
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.39
• IUPAC Name: methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate
• SMILES: COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
• InChI: InChI=1S/C35H58N4O15/c1-16(28(42)38-18(13-14-21(41)45-10)22-24(46-11)26-30(48-22)52-34(6,7)50-26)36-20(40)15-19(39-29(43)17(2)37-32(44)54-33(3,4)5)23-25(47-12)27-31(49-23)53-35(8,9)51-27/h16-19,22-27,30-31H,13-15H2,1-12H3,(H,36,40)(H,37,44)(H,38,42)(H,39,43)/t16-,17-,18-,19-,22+,23+,24-,25-,26+,27+,30+,31+/m0/s1
• InChIKey: STBLQNKMVUCYID-HWFSBKOPSA-N
• XLogP: 0.50
• TPSA: 225.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate?

The IUPAC name of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate (CID 102417001) is methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate.

What is the SMILES notation for methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate?

The canonical SMILES for methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate is COC(=O)CC[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.

What is the InChIKey of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate?

The InChIKey is STBLQNKMVUCYID-HWFSBKOPSA-N. The full InChI is InChI=1S/C35H58N4O15/c1-16(28(42)38-18(13-14-21(41)45-10)22-24(46-11)26-30(48-22)52-34(6,7)50-26)36-20(40)15-19(39-29(43)17(2)37-32(44)54-33(3,4)5)23-25(47-12)27-31(49-23)53-35(8,9)51-27/h16-19,22-27,30-31H,13-15H2,1-12H3,(H,36,40)(H,37,44)(H,38,42)(H,39,43)/t16-,17-,18-,19-,22+,23+,24-,25-,26+,27+,30+,31+/m0/s1.

What are the key properties of methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate?

methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate has a molecular weight of 774.86 g/mol, XLogP of 0.50, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-[[(2S)-2-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 102417001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).