(2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C27H36N2O11 — CID 163285212

About (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163285212) has the molecular formula C27H36N2O11 and a molecular weight of 569.62 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163285212
• Molecular Formula: C27H36N2O11
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.26
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: [2H]c1c([2H])c([2H])c(CC[C@H](N[C@@H](C)C(=O)N2[C@H](C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]3CCC[C@@H]32)C(=O)O)c([2H])c1[2H]
• InChI: InChI=1S/C27H36N2O11/c1-13(28-16(24(34)35)11-10-14-6-3-2-4-7-14)23(33)29-17-9-5-8-15(17)12-18(29)26(38)40-27-21(32)19(30)20(31)22(39-27)25(36)37/h2-4,6-7,13,15-22,27-28,30-32H,5,8-12H2,1H3,(H,34,35)(H,36,37)/t13-,15-,16-,17-,18-,19-,20-,21+,22-,27-/m0/s1/i2D,3D,4D,6D,7D
• InChIKey: AEFYTLSQBCRSSC-QDZQUPFTSA-N
• XLogP: -0.74
• TPSA: 203.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163285212) is (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is [2H]c1c([2H])c([2H])c(CC[C@H](N[C@@H](C)C(=O)N2[C@H](C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]3CCC[C@@H]32)C(=O)O)c([2H])c1[2H].

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is AEFYTLSQBCRSSC-QDZQUPFTSA-N. The full InChI is InChI=1S/C27H36N2O11/c1-13(28-16(24(34)35)11-10-14-6-3-2-4-7-14)23(33)29-17-9-5-8-15(17)12-18(29)26(38)40-27-21(32)19(30)20(31)22(39-27)25(36)37/h2-4,6-7,13,15-22,27-28,30-32H,5,8-12H2,1H3,(H,34,35)(H,36,37)/t13-,15-,16-,17-,18-,19-,20-,21+,22-,27-/m0/s1/i2D,3D,4D,6D,7D.

What are the key properties of (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 569.62 g/mol, XLogP of -0.74, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163285212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).