(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

C38H60ClN5O5 — CID 122195042

IUPAC(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(-c3ccccc3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIInChI=1S/C38H59N5O5.ClH/c1-26(2)30(19-28-15-16-35(47-8)36(20-28)48-18-12-17-46-7)21-32(39)34(44)22-31(27(3)4)37(45)40-24-38(5,6)25-43-23-33(41-42-43)29-13-10-9-11-14-29;/h9-11,13-16,20,23,26-27,30-32,34,44H,12,17-19,21-22,24-25,39H2,1-8H3,(H,40,45);1H/t30-,31-,32-,34-;/m0./s1
InChIKeyCKXXPYZVACSLPH-YIUCRBITSA-N
MW702.38 g/mol
LogP6.19
Rot. Bonds21

About (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride

(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 122195042) has the molecular formula C38H60ClN5O5 and a molecular weight of 702.38 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
PubChem CID122195042
Molecular FormulaC38H60ClN5O5
Molecular Weight702.38 g/mol
Exact Mass701.43
IUPAC Name(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(-c3ccccc3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIInChI=1S/C38H59N5O5.ClH/c1-26(2)30(19-28-15-16-35(47-8)36(20-28)48-18-12-17-46-7)21-32(39)34(44)22-31(27(3)4)37(45)40-24-38(5,6)25-43-23-33(41-42-43)29-13-10-9-11-14-29;/h9-11,13-16,20,23,26-27,30-32,34,44H,12,17-19,21-22,24-25,39H2,1-8H3,(H,40,45);1H/t30-,31-,32-,34-;/m0./s1
InChIKeyCKXXPYZVACSLPH-YIUCRBITSA-N
XLogP6.19
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.38
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
The IUPAC name of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (CID 122195042) is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride.
What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(-c3ccccc3)nn2)C(C)C)C(C)C)ccc1OC.Cl.
What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
The InChIKey is CKXXPYZVACSLPH-YIUCRBITSA-N. The full InChI is InChI=1S/C38H59N5O5.ClH/c1-26(2)30(19-28-15-16-35(47-8)36(20-28)48-18-12-17-46-7)21-32(39)34(44)22-31(27(3)4)37(45)40-24-38(5,6)25-43-23-33(41-42-43)29-13-10-9-11-14-29;/h9-11,13-16,20,23,26-27,30-32,34,44H,12,17-19,21-22,24-25,39H2,1-8H3,(H,40,45);1H/t30-,31-,32-,34-;/m0./s1.
What are the key properties of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride has a molecular weight of 702.38 g/mol, XLogP of 6.19, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-(4-phenyltriazol-1-yl)propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride is sourced from PubChem (CID 122195042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).