(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-(benzylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

C41H52N4O9 — CID 71575585

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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 71575585) has the molecular formula C41H52N4O9 and a molecular weight of 744.89 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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
• PubChem CID: 71575585
• Molecular Formula: C41H52N4O9
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.37
• 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-(benzylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NCc1ccccc1)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/C41H52N4O9/c1-25(2)33(38(48)43-26(3)39(49)50)45-37(47)31(21-27-15-9-6-10-16-27)44-32(46)22-30(42-23-28-17-11-7-12-18-28)34-35(51-24-29-19-13-8-14-20-29)36-40(52-34)54-41(4,5)53-36/h6-20,25-26,30-31,33-36,40,42H,21-24H2,1-5H3,(H,43,48)(H,44,46)(H,45,47)(H,49,50)/t26-,30-,31-,33-,34?,35-,36+,40+/m0/s1
• InChIKey: FFYQWQOIWRIXMB-LWMPLDCRSA-N
• XLogP: 3.45
• TPSA: 173.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	3.45
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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid (CID 71575585) 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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NCc1ccccc1)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-(benzylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid?

The InChIKey is FFYQWQOIWRIXMB-LWMPLDCRSA-N. The full InChI is InChI=1S/C41H52N4O9/c1-25(2)33(38(48)43-26(3)39(49)50)45-37(47)31(21-27-15-9-6-10-16-27)44-32(46)22-30(42-23-28-17-11-7-12-18-28)34-35(51-24-29-19-13-8-14-20-29)36-40(52-34)54-41(4,5)53-36/h6-20,25-26,30-31,33-36,40,42H,21-24H2,1-5H3,(H,43,48)(H,44,46)(H,45,47)(H,49,50)/t26-,30-,31-,33-,34?,35-,36+,40+/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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 744.89 g/mol, XLogP of 3.45, 18 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-(benzylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 71575585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).