(2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid

C38H52N4O11 — CID 71716132

About (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid

(2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (PubChem CID 71716132) has the molecular formula C38H52N4O11 and a molecular weight of 740.85 g/mol. Its IUPAC name is (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 71716132
• Molecular Formula: C38H52N4O11
• Molecular Weight: 740.85 g/mol
• Exact Mass: 740.36
• IUPAC Name: (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C38H52N4O11/c1-6-22(2)30(36(47)48)42-34(45)23(3)40-35(46)27(17-18-29(44)49-20-24-13-9-7-10-14-24)41-28(43)19-26(39)31-32(50-21-25-15-11-8-12-16-25)33-37(51-31)53-38(4,5)52-33/h7-16,22-23,26-27,30-33,37H,6,17-21,39H2,1-5H3,(H,40,46)(H,41,43)(H,42,45)(H,47,48)/t22-,23-,26-,27-,30-,31?,32-,33+,37+/m0/s1
• InChIKey: RNPVOKZSNTUHKP-YJCDKOKFSA-N
• XLogP: 2.29
• TPSA: 213.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.85
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (CID 71716132) is (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)C[C@H](N)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)O.

What is the InChIKey of (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is RNPVOKZSNTUHKP-YJCDKOKFSA-N. The full InChI is InChI=1S/C38H52N4O11/c1-6-22(2)30(36(47)48)42-34(45)23(3)40-35(46)27(17-18-29(44)49-20-24-13-9-7-10-14-24)41-28(43)19-26(39)31-32(50-21-25-15-11-8-12-16-25)33-37(51-31)53-38(4,5)52-33/h7-16,22-23,26-27,30-33,37H,6,17-21,39H2,1-5H3,(H,40,46)(H,41,43)(H,42,45)(H,47,48)/t22-,23-,26-,27-,30-,31?,32-,33+,37+/m0/s1.

What are the key properties of (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

(2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 740.85 g/mol, XLogP of 2.29, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-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]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 71716132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).