(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide

C29H45N3O4 — CID 10074684

IUPAC(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C
InChIInChI=1S/C29H45N3O4/c1-6-7-12-32-29(34)21(4)15-26(33)25(30)18-24(20(2)3)16-23-8-9-27(35-5)28(17-23)36-19-22-10-13-31-14-11-22/h8-11,13-14,17,20-21,24-26,33H,6-7,12,15-16,18-19,30H2,1-5H3,(H,32,34)/t21-,24+,25+,26+/m1/s1
InChIKeyZNJMRVDDTCUBGP-NDEVUPSOSA-N
MW499.70 g/mol
LogP4.50
Rot. Bonds16

About (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide

(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 10074684) has the molecular formula C29H45N3O4 and a molecular weight of 499.70 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide
PubChem CID10074684
Molecular FormulaC29H45N3O4
Molecular Weight499.70 g/mol
Exact Mass499.34
IUPAC Name(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C
InChIInChI=1S/C29H45N3O4/c1-6-7-12-32-29(34)21(4)15-26(33)25(30)18-24(20(2)3)16-23-8-9-27(35-5)28(17-23)36-19-22-10-13-31-14-11-22/h8-11,13-14,17,20-21,24-26,33H,6-7,12,15-16,18-19,30H2,1-5H3,(H,32,34)/t21-,24+,25+,26+/m1/s1
InChIKeyZNJMRVDDTCUBGP-NDEVUPSOSA-N
XLogP4.50
TPSA106.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide (CID 10074684) is (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The InChIKey is ZNJMRVDDTCUBGP-NDEVUPSOSA-N. The full InChI is InChI=1S/C29H45N3O4/c1-6-7-12-32-29(34)21(4)15-26(33)25(30)18-24(20(2)3)16-23-8-9-27(35-5)28(17-23)36-19-22-10-13-31-14-11-22/h8-11,13-14,17,20-21,24-26,33H,6-7,12,15-16,18-19,30H2,1-5H3,(H,32,34)/t21-,24+,25+,26+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 499.70 g/mol, XLogP of 4.50, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 10074684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).