4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid

C27H46N2O7 — CID 10346255

IUPAC4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C27H46N2O7/c1-18(2)21(15-20-9-10-24(35-5)25(16-20)36-13-7-12-34-4)17-22(28)23(30)14-19(3)27(33)29-11-6-8-26(31)32/h9-10,16,18-19,21-23,30H,6-8,11-15,17,28H2,1-5H3,(H,29,33)(H,31,32)/t19-,21+,22+,23+/m1/s1
InChIKeyKESNNQSEPBXION-SWUCNREESA-N
MW510.67 g/mol
LogP3.01
Rot. Bonds19

About 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid

4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid (PubChem CID 10346255) has the molecular formula C27H46N2O7 and a molecular weight of 510.67 g/mol. Its IUPAC name is 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid
PubChem CID10346255
Molecular FormulaC27H46N2O7
Molecular Weight510.67 g/mol
Exact Mass510.33
IUPAC Name4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid
SMILESCOCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)O)C(C)C)ccc1OC
InChIInChI=1S/C27H46N2O7/c1-18(2)21(15-20-9-10-24(35-5)25(16-20)36-13-7-12-34-4)17-22(28)23(30)14-19(3)27(33)29-11-6-8-26(31)32/h9-10,16,18-19,21-23,30H,6-8,11-15,17,28H2,1-5H3,(H,29,33)(H,31,32)/t19-,21+,22+,23+/m1/s1
InChIKeyKESNNQSEPBXION-SWUCNREESA-N
XLogP3.01
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid with MolForge

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Related Compounds

CID 5493444
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CID 6918427
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CID 9887704
CID 9887704
CID 9982638
CID 9982638
CID 10051534
CID 10051534
CID 10324039
CID 10324039
CID 10345514
CID 10345514
CID 10458588
CID 10458588
CID 23625484
CID 23625484
CID 23625646
CID 23625646
CID 23625797
CID 23625797
CID 23625799
CID 23625799

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid (CID 10346255) is 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid is COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)O)C(C)C)ccc1OC.
What is the InChIKey of 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid?
The InChIKey is KESNNQSEPBXION-SWUCNREESA-N. The full InChI is InChI=1S/C27H46N2O7/c1-18(2)21(15-20-9-10-24(35-5)25(16-20)36-13-7-12-34-4)17-22(28)23(30)14-19(3)27(33)29-11-6-8-26(31)32/h9-10,16,18-19,21-23,30H,6-8,11-15,17,28H2,1-5H3,(H,29,33)(H,31,32)/t19-,21+,22+,23+/m1/s1.
What are the key properties of 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid?
4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid has a molecular weight of 510.67 g/mol, XLogP of 3.01, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethylnonanoyl]amino]butanoic acid is sourced from PubChem (CID 10346255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).