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

C38H61N3O6 — CID 56680290

IUPAC(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)Cc2ccccc2)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C38H61N3O6/c1-26(2)30(19-29-15-16-34(46-8)35(20-29)47-18-12-17-45-7)22-32(39)33(42)23-31(27(3)4)37(44)41-25-38(5,6)24-40-36(43)21-28-13-10-9-11-14-28/h9-11,13-16,20,26-27,30-33,42H,12,17-19,21-25,39H2,1-8H3,(H,40,43)(H,41,44)/t30-,31-,32-,33-/m0/s1
InChIKeyDXQYZWIHQMCPAO-YRCZKMHPSA-N
MW655.92 g/mol
LogP5.17
Rot. Bonds22

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

(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 56680290) has the molecular formula C38H61N3O6 and a molecular weight of 655.92 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
PubChem CID56680290
Molecular FormulaC38H61N3O6
Molecular Weight655.92 g/mol
Exact Mass655.46
IUPAC Name(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)Cc2ccccc2)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C38H61N3O6/c1-26(2)30(19-29-15-16-34(46-8)35(20-29)47-18-12-17-45-7)22-32(39)33(42)23-31(27(3)4)37(44)41-25-38(5,6)24-40-36(43)21-28-13-10-9-11-14-28/h9-11,13-16,20,26-27,30-33,42H,12,17-19,21-25,39H2,1-8H3,(H,40,43)(H,41,44)/t30-,31-,32-,33-/m0/s1
InChIKeyDXQYZWIHQMCPAO-YRCZKMHPSA-N
XLogP5.17
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.92
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide 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-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The IUPAC name of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 56680290) is (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.
What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)CNC(=O)Cc2ccccc2)C(C)C)C(C)C)ccc1OC.
What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The InChIKey is DXQYZWIHQMCPAO-YRCZKMHPSA-N. The full InChI is InChI=1S/C38H61N3O6/c1-26(2)30(19-29-15-16-34(46-8)35(20-29)47-18-12-17-45-7)22-32(39)33(42)23-31(27(3)4)37(44)41-25-38(5,6)24-40-36(43)21-28-13-10-9-11-14-28/h9-11,13-16,20,26-27,30-33,42H,12,17-19,21-25,39H2,1-8H3,(H,40,43)(H,41,44)/t30-,31-,32-,33-/m0/s1.
What are the key properties of (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
(2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 655.92 g/mol, XLogP of 5.17, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-5-amino-N-[2,2-dimethyl-3-[(2-phenylacetyl)amino]propyl]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 56680290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).