(2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride

C29H52ClN3O7S — CID 23625024

About (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride

(2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride (PubChem CID 23625024) has the molecular formula C29H52ClN3O7S and a molecular weight of 622.27 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
• PubChem CID: 23625024
• Molecular Formula: C29H52ClN3O7S
• Molecular Weight: 622.27 g/mol
• Exact Mass: 621.32
• IUPAC Name: (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCS(=O)(=O)CC2)C(C)C)ccc1OC.Cl
• InChI: InChI=1S/C29H51N3O7S.ClH/c1-21(2)24(18-23-7-8-27(38-5)28(19-23)39-14-6-13-37-4)20-25(30)26(33)17-22(3)29(34)31-9-10-32-11-15-40(35,36)16-12-32;/h7-8,19,21-22,24-26,33H,6,9-18,20,30H2,1-5H3,(H,31,34);1H/t22-,24+,25+,26+;/m1./s1
• InChIKey: SYKXCULHKCGIFZ-RQWUYHMCSA-N
• XLogP: 2.30
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.27
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride?

The IUPAC name of (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride (CID 23625024) is (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride.

What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride?

The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCN2CCS(=O)(=O)CC2)C(C)C)ccc1OC.Cl.

What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride?

The InChIKey is SYKXCULHKCGIFZ-RQWUYHMCSA-N. The full InChI is InChI=1S/C29H51N3O7S.ClH/c1-21(2)24(18-23-7-8-27(38-5)28(19-23)39-14-6-13-37-4)20-25(30)26(33)17-22(3)29(34)31-9-10-32-11-15-40(35,36)16-12-32;/h7-8,19,21-22,24-26,33H,6,9-18,20,30H2,1-5H3,(H,31,34);1H/t22-,24+,25+,26+;/m1./s1.

What are the key properties of (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride?

(2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride has a molecular weight of 622.27 g/mol, XLogP of 2.30, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S,7S)-5-amino-N-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide;hydrochloride is sourced from PubChem (CID 23625024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).