N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide

C28H49N5O7 — CID 140531406

IUPACN-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide
SMILESCOC(C(=O)N[C@H]1CC[C@@H](OCCCCCCN=[N+]=[N-])CN(C)C1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@H]1O
InChIInChI=1S/C28H49N5O7/c1-27(2,3)15-14-21-22(34)23(40-28(4,5)39-21)24(37-7)25(35)31-20-13-12-19(18-33(6)26(20)36)38-17-11-9-8-10-16-30-32-29/h14-15,19-24,34H,8-13,16-18H2,1-7H3,(H,31,35)/b15-14+/t19-,20+,21-,22-,23-,24?/m1/s1
InChIKeyMPFHGHDDJDRILZ-RWZVPWMISA-N
MW567.73 g/mol
LogP3.48
Rot. Bonds13

About N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide

N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide (PubChem CID 140531406) has the molecular formula C28H49N5O7 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide
PubChem CID140531406
Molecular FormulaC28H49N5O7
Molecular Weight567.73 g/mol
Exact Mass567.36
IUPAC NameN-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide
SMILESCOC(C(=O)N[C@H]1CC[C@@H](OCCCCCCN=[N+]=[N-])CN(C)C1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@H]1O
InChIInChI=1S/C28H49N5O7/c1-27(2,3)15-14-21-22(34)23(40-28(4,5)39-21)24(37-7)25(35)31-20-13-12-19(18-33(6)26(20)36)38-17-11-9-8-10-16-30-32-29/h14-15,19-24,34H,8-13,16-18H2,1-7H3,(H,31,35)/b15-14+/t19-,20+,21-,22-,23-,24?/m1/s1
InChIKeyMPFHGHDDJDRILZ-RWZVPWMISA-N
XLogP3.48
TPSA155.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.73
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide (CID 140531406) is N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide is COC(C(=O)N[C@H]1CC[C@@H](OCCCCCCN=[N+]=[N-])CN(C)C1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@H]1O.
What is the InChIKey of N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide?
The InChIKey is MPFHGHDDJDRILZ-RWZVPWMISA-N. The full InChI is InChI=1S/C28H49N5O7/c1-27(2,3)15-14-21-22(34)23(40-28(4,5)39-21)24(37-7)25(35)31-20-13-12-19(18-33(6)26(20)36)38-17-11-9-8-10-16-30-32-29/h14-15,19-24,34H,8-13,16-18H2,1-7H3,(H,31,35)/b15-14+/t19-,20+,21-,22-,23-,24?/m1/s1.
What are the key properties of N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide?
N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide has a molecular weight of 567.73 g/mol, XLogP of 3.48, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6R)-6-(6-azidohexoxy)-1-methyl-2-oxoazepan-3-yl]-2-[(4R,5R,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 140531406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).