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

C31H55N3O5 — CID 23625799

IUPAC(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCOCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C31H55N3O5/c1-20(2)24(16-22-12-13-28(39-8)23(15-22)11-9-10-14-38-7)17-26(32)27(35)18-25(21(3)4)29(36)34-19-31(5,6)30(33)37/h12-13,15,20-21,24-27,35H,9-11,14,16-19,32H2,1-8H3,(H2,33,37)(H,34,36)/t24-,25-,26-,27-/m0/s1
InChIKeyUQHGXIYMBKTNGA-FWEHEUNISA-N
MW549.80 g/mol
LogP3.85
Rot. Bonds19

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

(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (PubChem CID 23625799) has the molecular formula C31H55N3O5 and a molecular weight of 549.80 g/mol. Its IUPAC name is (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.

Molecular Properties

Compound Name(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
PubChem CID23625799
Molecular FormulaC31H55N3O5
Molecular Weight549.80 g/mol
Exact Mass549.41
IUPAC Name(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide
SMILESCOCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
InChIInChI=1S/C31H55N3O5/c1-20(2)24(16-22-12-13-28(39-8)23(15-22)11-9-10-14-38-7)17-26(32)27(35)18-25(21(3)4)29(36)34-19-31(5,6)30(33)37/h12-13,15,20-21,24-27,35H,9-11,14,16-19,32H2,1-8H3,(H2,33,37)(H,34,36)/t24-,25-,26-,27-/m0/s1
InChIKeyUQHGXIYMBKTNGA-FWEHEUNISA-N
XLogP3.85
TPSA136.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.80
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)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-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The IUPAC name of (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide (CID 23625799) is (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide.
What is the SMILES notation for (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The canonical SMILES for (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.
What is the InChIKey of (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
The InChIKey is UQHGXIYMBKTNGA-FWEHEUNISA-N. The full InChI is InChI=1S/C31H55N3O5/c1-20(2)24(16-22-12-13-28(39-8)23(15-22)11-9-10-14-38-7)17-26(32)27(35)18-25(21(3)4)29(36)34-19-31(5,6)30(33)37/h12-13,15,20-21,24-27,35H,9-11,14,16-19,32H2,1-8H3,(H2,33,37)(H,34,36)/t24-,25-,26-,27-/m0/s1.
What are the key properties of (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide?
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide has a molecular weight of 549.80 g/mol, XLogP of 3.85, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide is sourced from PubChem (CID 23625799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).