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

C27H45N3O5 — CID 10345514

IUPAC(2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-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)NCCCC#N)C(C)C)ccc1OC
InChIInChI=1S/C27H45N3O5/c1-19(2)22(16-21-9-10-25(34-5)26(17-21)35-14-8-13-33-4)18-23(29)24(31)15-20(3)27(32)30-12-7-6-11-28/h9-10,17,19-20,22-24,31H,6-8,12-16,18,29H2,1-5H3,(H,30,32)/t20-,22+,23+,24+/m1/s1
InChIKeyZEHRVYQNWUVQCO-KAMZKSLDSA-N
MW491.67 g/mol
LogP3.45
Rot. Bonds18

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

(2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (PubChem CID 10345514) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is (2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.

Molecular Properties

Compound Name(2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide
PubChem CID10345514
Molecular FormulaC27H45N3O5
Molecular Weight491.67 g/mol
Exact Mass491.34
IUPAC Name(2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-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)NCCCC#N)C(C)C)ccc1OC
InChIInChI=1S/C27H45N3O5/c1-19(2)22(16-21-9-10-25(34-5)26(17-21)35-14-8-13-33-4)18-23(29)24(31)15-20(3)27(32)30-12-7-6-11-28/h9-10,17,19-20,22-24,31H,6-8,12-16,18,29H2,1-5H3,(H,30,32)/t20-,22+,23+,24+/m1/s1
InChIKeyZEHRVYQNWUVQCO-KAMZKSLDSA-N
XLogP3.45
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.67
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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(2r,4s,5s,7s)-5-Amino-N-Butyl-4-Hydroxy-7-[4-Methoxy-3-(3-Methoxypropoxy)benzyl]-2,8-Dimethylnonanamide
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(2R,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-N-(3-methoxypropyl)-2,8-dimethylnonanamide
CID 10051534
(2R,4S,5S,7S)-5-amino-N-(2-acetamidoethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamide
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(2R,4S,5S,7S)-5-amino-7-{[3-(benzyloxy)-4-methoxyphenyl]methyl}-N-butyl-4-hydroxy-2,8-dimethylnonanamide
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(2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-N-[3-(methylcarbamoyl)propyl]-2-(propan-2-yl)nonanamide
CID 23625484
(2S,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
CID 23625646
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-N-[(2S)-2-methyl-2-(methylcarbamoyl)ethyl]-2-(propan-2-yl)nonanamide
CID 23625797
(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(4-methoxybutyl)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
CID 23625799
(2R,4S,5S,7S)-5-amino-4-hydroxy-N-(4-hydroxybutyl)-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-2,8-dimethylnonanamide
CID 23626115

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The IUPAC name of (2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide (CID 10345514) is (2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide.
What is the SMILES notation for (2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The canonical SMILES for (2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-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)NCCCC#N)C(C)C)ccc1OC.
What is the InChIKey of (2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
The InChIKey is ZEHRVYQNWUVQCO-KAMZKSLDSA-N. The full InChI is InChI=1S/C27H45N3O5/c1-19(2)22(16-21-9-10-25(34-5)26(17-21)35-14-8-13-33-4)18-23(29)24(31)15-20(3)27(32)30-12-7-6-11-28/h9-10,17,19-20,22-24,31H,6-8,12-16,18,29H2,1-5H3,(H,30,32)/t20-,22+,23+,24+/m1/s1.
What are the key properties of (2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide?
(2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide has a molecular weight of 491.67 g/mol, XLogP of 3.45, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S,7S)-5-amino-N-(3-cyanopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanamide is sourced from PubChem (CID 10345514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).