3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid

C30H52N2O7 — CID 23625650

IUPAC3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C30H52N2O7/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(33)17-23(20(3)4)28(34)32-18-30(5,6)29(35)36/h10-11,15,19-20,22-25,33H,9,12-14,16-18,31H2,1-8H3,(H,32,34)(H,35,36)/t22-,23-,24-,25-/m0/s1
InChIKeyLRZFGPAQWQGXCX-QORCZRPOSA-N
MW552.75 g/mol
LogP3.89
Rot. Bonds19

About 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid

3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 23625650) has the molecular formula C30H52N2O7 and a molecular weight of 552.75 g/mol. Its IUPAC name is 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID23625650
Molecular FormulaC30H52N2O7
Molecular Weight552.75 g/mol
Exact Mass552.38
IUPAC Name3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C30H52N2O7/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(33)17-23(20(3)4)28(34)32-18-30(5,6)29(35)36/h10-11,15,19-20,22-25,33H,9,12-14,16-18,31H2,1-8H3,(H,32,34)(H,35,36)/t22-,23-,24-,25-/m0/s1
InChIKeyLRZFGPAQWQGXCX-QORCZRPOSA-N
XLogP3.89
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.75
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid (CID 23625650) is 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC.
What is the InChIKey of 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is LRZFGPAQWQGXCX-QORCZRPOSA-N. The full InChI is InChI=1S/C30H52N2O7/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(33)17-23(20(3)4)28(34)32-18-30(5,6)29(35)36/h10-11,15,19-20,22-25,33H,9,12-14,16-18,31H2,1-8H3,(H,32,34)(H,35,36)/t22-,23-,24-,25-/m0/s1.
What are the key properties of 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid?
3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 552.75 g/mol, XLogP of 3.89, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 23625650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).