(2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid

C36H50N4O10 — CID 71719180

About (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid

(2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid (PubChem CID 71719180) has the molecular formula C36H50N4O10 and a molecular weight of 698.81 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid
• PubChem CID: 71719180
• Molecular Formula: C36H50N4O10
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.35
• IUPAC Name: (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)O
• InChI: InChI=1S/C36H50N4O10/c1-6-21(2)28(33(43)39-26(34(44)45)20-46-18-23-13-9-7-10-14-23)40-32(42)22(3)38-27(41)17-25(37)29-30(47-19-24-15-11-8-12-16-24)31-35(48-29)50-36(4,5)49-31/h7-16,21-22,25-26,28-31,35H,6,17-20,37H2,1-5H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45)/t21-,22-,25-,26-,28-,29?,30-,31+,35+/m0/s1
• InChIKey: SPBVSGWHYOLQNW-AIUBIKHQSA-N
• XLogP: 1.99
• TPSA: 196.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid (CID 71719180) is (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)N[C@@H](COCc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid?

The InChIKey is SPBVSGWHYOLQNW-AIUBIKHQSA-N. The full InChI is InChI=1S/C36H50N4O10/c1-6-21(2)28(33(43)39-26(34(44)45)20-46-18-23-13-9-7-10-14-23)40-32(42)22(3)38-27(41)17-25(37)29-30(47-19-24-15-11-8-12-16-24)31-35(48-29)50-36(4,5)49-31/h7-16,21-22,25-26,28-31,35H,6,17-20,37H2,1-5H3,(H,38,41)(H,39,43)(H,40,42)(H,44,45)/t21-,22-,25-,26-,28-,29?,30-,31+,35+/m0/s1.

What are the key properties of (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid?

(2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid has a molecular weight of 698.81 g/mol, XLogP of 1.99, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3S)-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]propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 71719180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).