methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate

C35H50N4O11 — CID 176521875

About methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate

methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate (PubChem CID 176521875) has the molecular formula C35H50N4O11 and a molecular weight of 702.80 g/mol. Its IUPAC name is methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate
• PubChem CID: 176521875
• Molecular Formula: C35H50N4O11
• Molecular Weight: 702.80 g/mol
• Exact Mass: 702.35
• IUPAC Name: methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate
• SMILES: COC(=O)[C@H](Cc1cn(C2O[C@H](COC(C)=O)[C@H]3OC(C)(C)O[C@@H]23)c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H50N4O11/c1-19(2)14-23(37-27(41)16-36-33(44)50-34(4,5)6)30(42)38-24(32(43)45-9)15-21-17-39(25-13-11-10-12-22(21)25)31-29-28(48-35(7,8)49-29)26(47-31)18-46-20(3)40/h10-13,17,19,23-24,26,28-29,31H,14-16,18H2,1-9H3,(H,36,44)(H,37,41)(H,38,42)/t23-,24-,26+,28+,29+,31?/m0/s1
• InChIKey: UKFWJDNOVLCGJI-XIQFWLCNSA-N
• XLogP: 2.88
• TPSA: 181.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.80
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate (CID 176521875) is methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate is COC(=O)[C@H](Cc1cn(C2O[C@H](COC(C)=O)[C@H]3OC(C)(C)O[C@@H]23)c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate?

The InChIKey is UKFWJDNOVLCGJI-XIQFWLCNSA-N. The full InChI is InChI=1S/C35H50N4O11/c1-19(2)14-23(37-27(41)16-36-33(44)50-34(4,5)6)30(42)38-24(32(43)45-9)15-21-17-39(25-13-11-10-12-22(21)25)31-29-28(48-35(7,8)49-29)26(47-31)18-46-20(3)40/h10-13,17,19,23-24,26,28-29,31H,14-16,18H2,1-9H3,(H,36,44)(H,37,41)(H,38,42)/t23-,24-,26+,28+,29+,31?/m0/s1.

What are the key properties of methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate?

methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate has a molecular weight of 702.80 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[1-[(3aR,6R,6aR)-6-(acetyloxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]indol-3-yl]-2-[[(2S)-4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoate is sourced from PubChem (CID 176521875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).