tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C26H46N4O10 — CID 44563272

About tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 44563272) has the molecular formula C26H46N4O10 and a molecular weight of 574.67 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 44563272
• Molecular Formula: C26H46N4O10
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.32
• IUPAC Name: tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)[C@H](C)NC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H46N4O10/c1-15(24(37)39-5)27-22(35)16(9-6-7-11-29-13-19(32)21(34)20(33)18(29)14-31)28-23(36)17-10-8-12-30(17)25(38)40-26(2,3)4/h15-21,31-34H,6-14H2,1-5H3,(H,27,35)(H,28,36)/t15-,16-,17-,18+,19-,20-,21+/m0/s1
• InChIKey: VJZNFELVXZFUAZ-MTUNSFAGSA-N
• XLogP: -1.52
• TPSA: 198.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 44563272) is tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is VJZNFELVXZFUAZ-MTUNSFAGSA-N. The full InChI is InChI=1S/C26H46N4O10/c1-15(24(37)39-5)27-22(35)16(9-6-7-11-29-13-19(32)21(34)20(33)18(29)14-31)28-23(36)17-10-8-12-30(17)25(38)40-26(2,3)4/h15-21,31-34H,6-14H2,1-5H3,(H,27,35)(H,28,36)/t15-,16-,17-,18+,19-,20-,21+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 574.67 g/mol, XLogP of -1.52, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-1-oxo-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 44563272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).