(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

C34H46N4O9 — CID 71575686

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 71575686) has the molecular formula C34H46N4O9 and a molecular weight of 654.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
• PubChem CID: 71575686
• Molecular Formula: C34H46N4O9
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.33
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C34H46N4O9/c1-19(2)26(31(41)36-20(3)32(42)43)38-30(40)24(16-21-12-8-6-9-13-21)37-25(39)17-23(35)27-28(44-18-22-14-10-7-11-15-22)29-33(45-27)47-34(4,5)46-29/h6-15,19-20,23-24,26-29,33H,16-18,35H2,1-5H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/t20-,23-,24-,26-,27?,28-,29+,33+/m0/s1
• InChIKey: XCOFHBLIDSJNDN-FBZVDWLASA-N
• XLogP: 1.62
• TPSA: 187.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 71575686) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The InChIKey is XCOFHBLIDSJNDN-FBZVDWLASA-N. The full InChI is InChI=1S/C34H46N4O9/c1-19(2)26(31(41)36-20(3)32(42)43)38-30(40)24(16-21-12-8-6-9-13-21)37-25(39)17-23(35)27-28(44-18-22-14-10-7-11-15-22)29-33(45-27)47-34(4,5)46-29/h6-15,19-20,23-24,26-29,33H,16-18,35H2,1-5H3,(H,36,41)(H,37,39)(H,38,40)(H,42,43)/t20-,23-,24-,26-,27?,28-,29+,33+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 654.76 g/mol, XLogP of 1.62, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 71575686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).