2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid

C19H32ClN3O8S — CID 142528592

About 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid

2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid (PubChem CID 142528592) has the molecular formula C19H32ClN3O8S and a molecular weight of 498.00 g/mol. Its IUPAC name is 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid
• PubChem CID: 142528592
• Molecular Formula: C19H32ClN3O8S
• Molecular Weight: 498.00 g/mol
• Exact Mass: 497.16
• IUPAC Name: 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid
• SMILES: CSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3CN(CC(=O)O)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)[C@H]1O
• InChI: InChI=1S/C19H32ClN3O8S/c1-8(20)11(17-14(27)13(26)15(28)19(31-17)32-2)22-18(29)12-16-9(5-21-12)6-23(3-4-30-16)7-10(24)25/h8-9,11-17,19,21,26-28H,3-7H2,1-2H3,(H,22,29)(H,24,25)/t8-,9+,11+,12-,13?,14?,15+,16+,17+,19?/m0/s1
• InChIKey: SNEPMIRRXWNXOR-ONPKZGTFSA-N
• XLogP: -2.36
• TPSA: 160.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.00
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid?

The IUPAC name of 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid (CID 142528592) is 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid.

What is the SMILES notation for 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid?

The canonical SMILES for 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid is CSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3CN(CC(=O)O)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)[C@H]1O.

What is the InChIKey of 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid?

The InChIKey is SNEPMIRRXWNXOR-ONPKZGTFSA-N. The full InChI is InChI=1S/C19H32ClN3O8S/c1-8(20)11(17-14(27)13(26)15(28)19(31-17)32-2)22-18(29)12-16-9(5-21-12)6-23(3-4-30-16)7-10(24)25/h8-9,11-17,19,21,26-28H,3-7H2,1-2H3,(H,22,29)(H,24,25)/t8-,9+,11+,12-,13?,14?,15+,16+,17+,19?/m0/s1.

What are the key properties of 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid?

2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid has a molecular weight of 498.00 g/mol, XLogP of -2.36, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid is sourced from PubChem (CID 142528592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).