(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide

C31H53N3O7 — CID 10053962

IUPAC(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)N2CCOCC2)C(C)C)ccc1OC
InChIInChI=1S/C31H53N3O7/c1-22(2)25(19-24-9-10-28(39-5)29(20-24)41-15-7-14-38-4)21-26(32)27(35)18-23(3)31(37)33-11-6-8-30(36)34-12-16-40-17-13-34/h9-10,20,22-23,25-27,35H,6-8,11-19,21,32H2,1-5H3,(H,33,37)/t23-,25+,26+,27+/m1/s1
InChIKeyVUPWQHVVJYLHCF-BDGPUAICSA-N
MW579.78 g/mol
LogP2.78
Rot. Bonds19

About (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide

(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide (PubChem CID 10053962) has the molecular formula C31H53N3O7 and a molecular weight of 579.78 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide
PubChem CID10053962
Molecular FormulaC31H53N3O7
Molecular Weight579.78 g/mol
Exact Mass579.39
IUPAC Name(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)N2CCOCC2)C(C)C)ccc1OC
InChIInChI=1S/C31H53N3O7/c1-22(2)25(19-24-9-10-28(39-5)29(20-24)41-15-7-14-38-4)21-26(32)27(35)18-23(3)31(37)33-11-6-8-30(36)34-12-16-40-17-13-34/h9-10,20,22-23,25-27,35H,6-8,11-19,21,32H2,1-5H3,(H,33,37)/t23-,25+,26+,27+/m1/s1
InChIKeyVUPWQHVVJYLHCF-BDGPUAICSA-N
XLogP2.78
TPSA132.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.78
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide (CID 10053962) is (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)N2CCOCC2)C(C)C)ccc1OC.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide?
The InChIKey is VUPWQHVVJYLHCF-BDGPUAICSA-N. The full InChI is InChI=1S/C31H53N3O7/c1-22(2)25(19-24-9-10-28(39-5)29(20-24)41-15-7-14-38-4)21-26(32)27(35)18-23(3)31(37)33-11-6-8-30(36)34-12-16-40-17-13-34/h9-10,20,22-23,25-27,35H,6-8,11-19,21,32H2,1-5H3,(H,33,37)/t23-,25+,26+,27+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide?
(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide has a molecular weight of 579.78 g/mol, XLogP of 2.78, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-N-(4-morpholin-4-yl-4-oxobutyl)nonanamide is sourced from PubChem (CID 10053962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).