methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate

C31H53N3O10 — CID 164889163

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 164889163) has the molecular formula C31H53N3O10 and a molecular weight of 627.78 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
• PubChem CID: 164889163
• Molecular Formula: C31H53N3O10
• Molecular Weight: 627.78 g/mol
• Exact Mass: 627.37
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C31H53N3O10/c1-16(2)13-19(28(37)34-20(14-17(3)4)29(38)39-10)33-27(36)18(5)32-23(35)12-11-21-25-26(44-31(8,9)43-25)24(41-21)22-15-40-30(6,7)42-22/h16-22,24-26H,11-15H2,1-10H3,(H,32,35)(H,33,36)(H,34,37)/t18-,19-,20-,21+,22+,24+,25+,26-/m0/s1
• InChIKey: SILORBIWPJHJME-SDTJIJOOSA-N
• XLogP: 1.95
• TPSA: 159.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.78
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate (CID 164889163) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC[C@H]1O[C@H]([C@H]2COC(C)(C)O2)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate?

The InChIKey is SILORBIWPJHJME-SDTJIJOOSA-N. The full InChI is InChI=1S/C31H53N3O10/c1-16(2)13-19(28(37)34-20(14-17(3)4)29(38)39-10)33-27(36)18(5)32-23(35)12-11-21-25-26(44-31(8,9)43-25)24(41-21)22-15-40-30(6,7)42-22/h16-22,24-26H,11-15H2,1-10H3,(H,32,35)(H,33,36)(H,34,37)/t18-,19-,20-,21+,22+,24+,25+,26-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 627.78 g/mol, XLogP of 1.95, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoylamino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 164889163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).