(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-(benzylamino)propanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid

C45H58N4O11 — CID 71720399

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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (PubChem CID 71720399) has the molecular formula C45H58N4O11 and a molecular weight of 830.98 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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid
• PubChem CID: 71720399
• Molecular Formula: C45H58N4O11
• Molecular Weight: 830.98 g/mol
• Exact Mass: 830.41
• 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-(benzylamino)propanoyl]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](NCc1ccccc1)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C45H58N4O11/c1-6-28(2)37(43(54)55)49-41(52)29(3)47-42(53)33(22-23-36(51)56-26-31-18-12-8-13-19-31)48-35(50)24-34(46-25-30-16-10-7-11-17-30)38-39(57-27-32-20-14-9-15-21-32)40-44(58-38)60-45(4,5)59-40/h7-21,28-29,33-34,37-40,44,46H,6,22-27H2,1-5H3,(H,47,53)(H,48,50)(H,49,52)(H,54,55)/t28-,29-,33-,34-,37-,38?,39-,40+,44+/m0/s1
• InChIKey: BCMDZZTZFAJFOM-DFNXUAQJSA-N
• XLogP: 4.13
• TPSA: 199.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.98
LogP ≤ 5	4.13
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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid (CID 71720399) 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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]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](NCc1ccccc1)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-(benzylamino)propanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid?

The InChIKey is BCMDZZTZFAJFOM-DFNXUAQJSA-N. The full InChI is InChI=1S/C45H58N4O11/c1-6-28(2)37(43(54)55)49-41(52)29(3)47-42(53)33(22-23-36(51)56-26-31-18-12-8-13-19-31)48-35(50)24-34(46-25-30-16-10-7-11-17-30)38-39(57-27-32-20-14-9-15-21-32)40-44(58-38)60-45(4,5)59-40/h7-21,28-29,33-34,37-40,44,46H,6,22-27H2,1-5H3,(H,47,53)(H,48,50)(H,49,52)(H,54,55)/t28-,29-,33-,34-,37-,38?,39-,40+,44+/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-(benzylamino)propanoyl]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-(benzylamino)propanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid has a molecular weight of 830.98 g/mol, XLogP of 4.13, 22 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-(benzylamino)propanoyl]amino]-5-oxo-5-phenylmethoxypentanoyl]amino]propanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 71720399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).