tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H44N4O6 — CID 89380415

About tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 89380415) has the molecular formula C26H44N4O6 and a molecular weight of 508.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89380415
• Molecular Formula: C26H44N4O6
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.33
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(O)C(=O)NCCC
• InChI: InChI=1S/C26H44N4O6/c1-9-11-13-17(19(31)22(33)27-15-10-2)28-21(32)18-14-12-16-30(18)23(34)20(25(3,4)5)29-24(35)36-26(6,7)8/h1,17-20,31H,10-16H2,2-8H3,(H,27,33)(H,28,32)(H,29,35)/t17?,18-,19?,20+/m0/s1
• InChIKey: ZTLQEJSUNKGQRY-ZUPWUQBJSA-N
• XLogP: 1.70
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 89380415) is tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C#CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(O)C(=O)NCCC.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZTLQEJSUNKGQRY-ZUPWUQBJSA-N. The full InChI is InChI=1S/C26H44N4O6/c1-9-11-13-17(19(31)22(33)27-15-10-2)28-21(32)18-14-12-16-30(18)23(34)20(25(3,4)5)29-24(35)36-26(6,7)8/h1,17-20,31H,10-16H2,2-8H3,(H,27,33)(H,28,32)(H,29,35)/t17?,18-,19?,20+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 508.66 g/mol, XLogP of 1.70, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S)-2-[[2-hydroxy-1-oxo-1-(propylamino)hept-6-yn-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89380415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).