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

C38H67ClN6O5 — CID 122195181

IUPAC(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(piperidin-1-ylmethyl)triazol-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(CN3CCCCC3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIInChI=1S/C38H66N6O5.ClH/c1-27(2)30(19-29-13-14-35(48-8)36(20-29)49-18-12-17-47-7)21-33(39)34(45)22-32(28(3)4)37(46)40-25-38(5,6)26-44-24-31(41-42-44)23-43-15-10-9-11-16-43;/h13-14,20,24,27-28,30,32-34,45H,9-12,15-19,21-23,25-26,39H2,1-8H3,(H,40,46);1H/t30-,32-,33-,34-;/m0./s1
InChIKeyDKEVCINAWRTQMY-WVHOTPLISA-N
MW723.44 g/mol
LogP5.51
Rot. Bonds22

About (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(piperidin-1-ylmethyl)triazol-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-(piperidin-1-ylmethyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (PubChem CID 122195181) has the molecular formula C38H67ClN6O5 and a molecular weight of 723.44 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(piperidin-1-ylmethyl)triazol-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-(piperidin-1-ylmethyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
PubChem CID122195181
Molecular FormulaC38H67ClN6O5
Molecular Weight723.44 g/mol
Exact Mass722.49
IUPAC Name(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(piperidin-1-ylmethyl)triazol-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(CN3CCCCC3)nn2)C(C)C)C(C)C)ccc1OC.Cl
InChIInChI=1S/C38H66N6O5.ClH/c1-27(2)30(19-29-13-14-35(48-8)36(20-29)49-18-12-17-47-7)21-33(39)34(45)22-32(28(3)4)37(46)40-25-38(5,6)26-44-24-31(41-42-44)23-43-15-10-9-11-16-43;/h13-14,20,24,27-28,30,32-34,45H,9-12,15-19,21-23,25-26,39H2,1-8H3,(H,40,46);1H/t30-,32-,33-,34-;/m0./s1
InChIKeyDKEVCINAWRTQMY-WVHOTPLISA-N
XLogP5.51
TPSA136.99 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.44
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(piperidin-1-ylmethyl)triazol-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-(piperidin-1-ylmethyl)triazol-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-(piperidin-1-ylmethyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride (CID 122195181) is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(piperidin-1-ylmethyl)triazol-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-(piperidin-1-ylmethyl)triazol-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-(piperidin-1-ylmethyl)triazol-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(CN3CCCCC3)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-(piperidin-1-ylmethyl)triazol-1-yl]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride?
The InChIKey is DKEVCINAWRTQMY-WVHOTPLISA-N. The full InChI is InChI=1S/C38H66N6O5.ClH/c1-27(2)30(19-29-13-14-35(48-8)36(20-29)49-18-12-17-47-7)21-33(39)34(45)22-32(28(3)4)37(46)40-25-38(5,6)26-44-24-31(41-42-44)23-43-15-10-9-11-16-43;/h13-14,20,24,27-28,30,32-34,45H,9-12,15-19,21-23,25-26,39H2,1-8H3,(H,40,46);1H/t30-,32-,33-,34-;/m0./s1.
What are the key properties of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(piperidin-1-ylmethyl)triazol-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-(piperidin-1-ylmethyl)triazol-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 723.44 g/mol, XLogP of 5.51, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[4-(piperidin-1-ylmethyl)triazol-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 122195181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).