N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide

About N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide

N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 52941681) has the molecular formula C35H60N4O6 and a molecular weight of 632.89 g/mol. Its IUPAC name is N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

Compound Name	N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
PubChem CID	52941681
Molecular Formula	C35H60N4O6
Molecular Weight	632.89 g/mol
Exact Mass	632.45
IUPAC Name	N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
SMILES	COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC1CCN(C(C)=O)CC1)C(C)C)C(C)C
InChI	InChI=1S/C35H60N4O6/c1-24(2)28(23-38-34(42)29-11-7-8-12-33(29)45-20-10-9-19-44-6)21-31(36)32(41)22-30(25(3)4)35(43)37-16-13-27-14-17-39(18-15-27)26(5)40/h7-8,11-12,24-25,27-28,30-32,41H,9-10,13-23,36H2,1-6H3,(H,37,43)(H,38,42)/t28-,30+,31+,32+/m1/s1
InChIKey	YCTGZMYVONHILF-DNUNIWOASA-N
XLogP	4.00
TPSA	143.22 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	20
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.89
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

The IUPAC name of N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide (CID 52941681) is N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide.

What is the SMILES notation for N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

The canonical SMILES for N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide is COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC1CCN(C(C)=O)CC1)C(C)C)C(C)C.

What is the InChIKey of N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

The InChIKey is YCTGZMYVONHILF-DNUNIWOASA-N. The full InChI is InChI=1S/C35H60N4O6/c1-24(2)28(23-38-34(42)29-11-7-8-12-33(29)45-20-10-9-19-44-6)21-31(36)32(41)22-30(25(3)4)35(43)37-16-13-27-14-17-39(18-15-27)26(5)40/h7-8,11-12,24-25,27-28,30-32,41H,9-10,13-23,36H2,1-6H3,(H,37,43)(H,38,42)/t28-,30+,31+,32+/m1/s1.

What are the key properties of N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 632.89 g/mol, XLogP of 4.00, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5S,7S)-7-[2-(1-acetylpiperidin-4-yl)ethylcarbamoyl]-4-amino-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 52941681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).