methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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

methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate (PubChem CID 139251170) has the molecular formula C34H55N5O16 and a molecular weight of 789.83 g/mol. Its IUPAC name is methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate.

Molecular Properties

Compound Name	methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate
PubChem CID	139251170
Molecular Formula	C34H55N5O16
Molecular Weight	789.83 g/mol
Exact Mass	789.36
IUPAC Name	methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate
SMILES	COC(=O)CNC(=O)CC(NC(=O)CNC(=O)C[C@H](NC(=O)CNC(=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/C34H55N5O16/c1-32(2,3)55-31(45)37-14-21(43)39-16(23-25(47-9)27-29(49-23)53-33(4,5)51-27)11-18(40)35-13-20(42)38-17(12-19(41)36-15-22(44)46-8)24-26(48-10)28-30(50-24)54-34(6,7)52-28/h16-17,23-30H,11-15H2,1-10H3,(H,35,40)(H,36,41)(H,37,45)(H,38,42)(H,39,43)/t16-,17?,23+,24+,25-,26-,27+,28+,29+,30+/m0/s1
InChIKey	HLTAHIIOSJSLJE-HREMHSRFSA-N
XLogP	-1.55
TPSA	254.87 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	16
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.83
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Analyze methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate with MolForge

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Frequently Asked Questions

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

The IUPAC name of methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate (CID 139251170) is methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate.

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

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

The InChIKey is HLTAHIIOSJSLJE-HREMHSRFSA-N. The full InChI is InChI=1S/C34H55N5O16/c1-32(2,3)55-31(45)37-14-21(43)39-16(23-25(47-9)27-29(49-23)53-33(4,5)51-27)11-18(40)35-13-20(42)38-17(12-19(41)36-15-22(44)46-8)24-26(48-10)28-30(50-24)54-34(6,7)52-28/h16-17,23-30H,11-15H2,1-10H3,(H,35,40)(H,36,41)(H,37,45)(H,38,42)(H,39,43)/t16-,17?,23+,24+,25-,26-,27+,28+,29+,30+/m0/s1.

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

Where does this data come from?

All data for methyl 2-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[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-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]acetate is sourced from PubChem (CID 139251170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).