2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide

C32H56N4O6 — CID 69176243

About 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide

2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide (PubChem CID 69176243) has the molecular formula C32H56N4O6 and a molecular weight of 592.82 g/mol. Its IUPAC name is 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide
• PubChem CID: 69176243
• Molecular Formula: C32H56N4O6
• Molecular Weight: 592.82 g/mol
• Exact Mass: 592.42
• IUPAC Name: 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)C(NC(=O)CN)C(C)C)[C@@H](O)CN2CCCCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C32H56N4O6/c1-22(2)25(17-24-11-12-28(41-6)29(18-24)42-16-10-15-40-5)19-26(27(37)21-36-13-8-7-9-14-36)34-32(39)31(23(3)4)35-30(38)20-33/h11-12,18,22-23,25-27,31,37H,7-10,13-17,19-21,33H2,1-6H3,(H,34,39)(H,35,38)/t25-,26-,27-,31?/m0/s1
• InChIKey: DKWWOYCUKRNXRL-UOFVTBGRSA-N
• XLogP: 2.75
• TPSA: 135.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.82
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide?

The IUPAC name of 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide (CID 69176243) is 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide.

What is the SMILES notation for 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide?

The canonical SMILES for 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)C(NC(=O)CN)C(C)C)[C@@H](O)CN2CCCCC2)C(C)C)ccc1OC.

What is the InChIKey of 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide?

The InChIKey is DKWWOYCUKRNXRL-UOFVTBGRSA-N. The full InChI is InChI=1S/C32H56N4O6/c1-22(2)25(17-24-11-12-28(41-6)29(18-24)42-16-10-15-40-5)19-26(27(37)21-36-13-8-7-9-14-36)34-32(39)31(23(3)4)35-30(38)20-33/h11-12,18,22-23,25-27,31,37H,7-10,13-17,19-21,33H2,1-6H3,(H,34,39)(H,35,38)/t25-,26-,27-,31?/m0/s1.

What are the key properties of 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide?

2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide has a molecular weight of 592.82 g/mol, XLogP of 2.75, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminoacetyl)amino]-N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-piperidin-1-ylheptan-3-yl]-3-methylbutanamide is sourced from PubChem (CID 69176243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).