N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide

C30H52N4O5 — CID 67593118

About N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide

N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide (PubChem CID 67593118) has the molecular formula C30H52N4O5 and a molecular weight of 548.77 g/mol. Its IUPAC name is N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide
• PubChem CID: 67593118
• Molecular Formula: C30H52N4O5
• Molecular Weight: 548.77 g/mol
• Exact Mass: 548.39
• IUPAC Name: N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide
• SMILES: COCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)CN1CCCCC1)C(C)C
• InChI: InChI=1S/C30H52N4O5/c1-21(2)23(19-32-29(36)24-12-7-8-13-27(24)39-17-11-16-38-5)18-25(33-30(37)28(31)22(3)4)26(35)20-34-14-9-6-10-15-34/h7-8,12-13,21-23,25-26,28,35H,6,9-11,14-20,31H2,1-5H3,(H,32,36)(H,33,37)/t23-,25+,26?,28+/m1/s1
• InChIKey: QKZUZKFVHGCBHU-BHUJNVORSA-N
• XLogP: 2.81
• TPSA: 126.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.77
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide?

The IUPAC name of N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide (CID 67593118) is N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide.

What is the SMILES notation for N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide?

The canonical SMILES for N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide is COCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](NC(=O)[C@@H](N)C(C)C)C(O)CN1CCCCC1)C(C)C.

What is the InChIKey of N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide?

The InChIKey is QKZUZKFVHGCBHU-BHUJNVORSA-N. The full InChI is InChI=1S/C30H52N4O5/c1-21(2)23(19-32-29(36)24-12-7-8-13-27(24)39-17-11-16-38-5)18-25(33-30(37)28(31)22(3)4)26(35)20-34-14-9-6-10-15-34/h7-8,12-13,21-23,25-26,28,35H,6,9-11,14-20,31H2,1-5H3,(H,32,36)(H,33,37)/t23-,25+,26?,28+/m1/s1.

What are the key properties of N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide?

N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide has a molecular weight of 548.77 g/mol, XLogP of 2.81, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-hydroxy-6-piperidin-1-yl-2-propan-2-ylhexyl]-2-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 67593118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).