tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate

C34H58N4O8 — CID 91486831

About tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate

tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate (PubChem CID 91486831) has the molecular formula C34H58N4O8 and a molecular weight of 650.86 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate
• PubChem CID: 91486831
• Molecular Formula: C34H58N4O8
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.43
• IUPAC Name: tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate
• SMILES: COCCCOc1ccccc1C(=O)NC(N)[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)NCCN1CCOCC1)C(C)C
• InChI: InChI=1S/C34H58N4O8/c1-23(2)26(30(35)37-32(41)25-11-8-9-12-29(25)45-18-10-17-43-7)22-27(33(42)46-34(4,5)6)28(39)21-24(3)31(40)36-13-14-38-15-19-44-20-16-38/h8-9,11-12,23-24,26-28,30,39H,10,13-22,35H2,1-7H3,(H,36,40)(H,37,41)/t24-,26+,27+,28+,30?/m1/s1
• InChIKey: FFDYRICJOGAFBT-WYQPTRCZSA-N
• XLogP: 2.57
• TPSA: 161.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate?

The IUPAC name of tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate (CID 91486831) is tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate.

What is the SMILES notation for tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate?

The canonical SMILES for tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate is COCCCOc1ccccc1C(=O)NC(N)[C@@H](C[C@H](C(=O)OC(C)(C)C)[C@@H](O)C[C@@H](C)C(=O)NCCN1CCOCC1)C(C)C.

What is the InChIKey of tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate?

The InChIKey is FFDYRICJOGAFBT-WYQPTRCZSA-N. The full InChI is InChI=1S/C34H58N4O8/c1-23(2)26(30(35)37-32(41)25-11-8-9-12-29(25)45-18-10-17-43-7)22-27(33(42)46-34(4,5)6)28(39)21-24(3)31(40)36-13-14-38-15-19-44-20-16-38/h8-9,11-12,23-24,26-28,30,39H,10,13-22,35H2,1-7H3,(H,36,40)(H,37,41)/t24-,26+,27+,28+,30?/m1/s1.

What are the key properties of tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate?

tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate has a molecular weight of 650.86 g/mol, XLogP of 2.57, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S,5R)-2-[(2S)-2-[amino-[[2-(3-methoxypropoxy)benzoyl]amino]methyl]-3-methylbutyl]-3-hydroxy-5-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexanoate is sourced from PubChem (CID 91486831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).