(2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide

C29H48N4O5 — CID 10075757

IUPAC(2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2cnc[nH]2)C(C)C)ccc1OC
InChIInChI=1S/C29H48N4O5/c1-20(2)23(15-22-9-10-27(37-5)28(16-22)38-13-7-12-36-4)17-25(30)26(34)14-21(3)29(35)32-11-6-8-24-18-31-19-33-24/h9-10,16,18-21,23,25-26,34H,6-8,11-15,17,30H2,1-5H3,(H,31,33)(H,32,35)/t21-,23+,25+,26+/m1/s1
InChIKeySDDHPSMLTREVNN-KCQQGECQSA-N
MW532.73 g/mol
LogP3.50
Rot. Bonds19

About (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide

(2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 10075757) has the molecular formula C29H48N4O5 and a molecular weight of 532.73 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
PubChem CID10075757
Molecular FormulaC29H48N4O5
Molecular Weight532.73 g/mol
Exact Mass532.36
IUPAC Name(2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2cnc[nH]2)C(C)C)ccc1OC
InChIInChI=1S/C29H48N4O5/c1-20(2)23(15-22-9-10-27(37-5)28(16-22)38-13-7-12-36-4)17-25(30)26(34)14-21(3)29(35)32-11-6-8-24-18-31-19-33-24/h9-10,16,18-21,23,25-26,34H,6-8,11-15,17,30H2,1-5H3,(H,31,33)(H,32,35)/t21-,23+,25+,26+/m1/s1
InChIKeySDDHPSMLTREVNN-KCQQGECQSA-N
XLogP3.50
TPSA131.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.73
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (CID 10075757) is (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2cnc[nH]2)C(C)C)ccc1OC.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The InChIKey is SDDHPSMLTREVNN-KCQQGECQSA-N. The full InChI is InChI=1S/C29H48N4O5/c1-20(2)23(15-22-9-10-27(37-5)28(16-22)38-13-7-12-36-4)17-25(30)26(34)14-21(3)29(35)32-11-6-8-24-18-31-19-33-24/h9-10,16,18-21,23,25-26,34H,6-8,11-15,17,30H2,1-5H3,(H,31,33)(H,32,35)/t21-,23+,25+,26+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 532.73 g/mol, XLogP of 3.50, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-4-hydroxy-N-[3-(1H-imidazol-5-yl)propyl]-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 10075757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).